REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1y1k_1_E DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASM DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALNNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPGK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIQSTLP GNKYGAYNGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV QAAAQHHHHH H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.550 177.584 -0.056 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 2 Q N 0.888 120.656 119.800 -0.052 0.000 2.299 2 Q HA 0.683 5.023 4.340 0.000 0.000 0.246 2 Q C -0.531 175.431 176.000 -0.063 0.000 0.935 2 Q CA -0.135 55.627 55.803 -0.069 0.000 0.887 2 Q CB 0.846 29.555 28.738 -0.050 0.000 1.223 2 Q HN 0.740 nan 8.270 nan 0.000 0.439 3 S N 1.639 117.290 115.700 -0.082 0.000 2.532 3 S HA 0.469 4.939 4.470 0.000 0.000 0.301 3 S C -1.132 173.445 174.600 -0.038 0.000 1.083 3 S CA -0.773 57.394 58.200 -0.055 0.000 1.025 3 S CB 1.877 65.034 63.200 -0.071 0.000 1.056 3 S HN 0.499 nan 8.310 nan 0.000 0.494 4 V N 4.212 124.123 119.914 -0.005 0.000 2.318 4 V HA 0.307 4.427 4.120 0.000 0.000 0.271 4 V C -2.233 173.876 176.094 0.025 0.000 1.030 4 V CA -1.856 60.452 62.300 0.012 0.000 0.844 4 V CB 0.425 32.267 31.823 0.032 0.000 1.015 4 V HN 0.660 nan 8.190 nan 0.000 0.460 5 P HA -0.002 nan 4.420 nan 0.000 0.267 5 P C 0.583 177.902 177.300 0.032 0.000 1.200 5 P CA -0.040 63.072 63.100 0.021 0.000 0.772 5 P CB 0.293 31.974 31.700 -0.032 0.000 0.855 6 Y N 0.982 121.318 120.300 0.060 0.000 2.256 6 Y HA -0.123 4.427 4.550 0.000 0.000 0.288 6 Y C 2.082 178.018 175.900 0.060 0.000 1.155 6 Y CA 1.719 59.849 58.100 0.050 0.000 1.203 6 Y CB -1.545 36.939 38.460 0.040 0.000 0.980 6 Y HN 0.361 nan 8.280 nan 0.000 0.530 7 G N 0.649 109.037 108.800 -0.686 0.000 2.422 7 G HA2 -0.159 3.801 3.960 0.000 0.000 0.218 7 G HA3 -0.159 3.801 3.960 0.000 0.000 0.218 7 G C 1.583 176.456 174.900 -0.046 0.000 1.140 7 G CA 1.138 45.939 45.100 -0.499 0.000 0.775 7 G HN 0.405 nan 8.290 nan 0.000 0.545 8 V N 1.155 121.091 119.914 0.036 0.000 2.343 8 V HA -0.170 3.950 4.120 0.000 0.000 0.247 8 V C 3.078 179.182 176.094 0.017 0.000 1.051 8 V CA 2.211 64.547 62.300 0.061 0.000 1.036 8 V CB -0.423 31.419 31.823 0.032 0.000 0.654 8 V HN 0.354 nan 8.190 nan 0.000 0.451 9 S N -0.823 114.890 115.700 0.021 0.000 2.383 9 S HA -0.260 4.210 4.470 0.000 0.000 0.227 9 S C 1.977 176.591 174.600 0.023 0.000 1.026 9 S CA 1.595 59.806 58.200 0.020 0.000 0.981 9 S CB -0.291 62.939 63.200 0.050 0.000 0.818 9 S HN 0.678 nan 8.310 nan 0.000 0.472 10 Q N 1.015 120.842 119.800 0.045 0.000 2.124 10 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 10 Q C 1.911 177.917 176.000 0.010 0.000 0.977 10 Q CA 1.373 57.207 55.803 0.052 0.000 0.850 10 Q CB -0.269 28.529 28.738 0.100 0.000 0.901 10 Q HN 0.797 nan 8.270 nan 0.000 0.429 11 I N -2.940 117.627 120.570 -0.004 0.000 3.684 11 I HA 0.114 4.284 4.170 0.000 0.000 0.304 11 I C -0.221 175.881 176.117 -0.025 0.000 1.278 11 I CA 0.220 61.516 61.300 -0.006 0.000 1.272 11 I CB 0.081 38.093 38.000 0.019 0.000 1.029 11 I HN 0.048 nan 8.210 nan 0.000 0.458 12 K N 0.259 120.636 120.400 -0.038 0.000 3.291 12 K HA -0.206 4.114 4.320 0.000 0.000 0.290 12 K C 1.221 177.754 176.600 -0.112 0.000 1.235 12 K CA 0.439 56.686 56.287 -0.067 0.000 0.848 12 K CB -1.929 30.529 32.500 -0.069 0.000 1.295 12 K HN 0.612 nan 8.250 nan 0.000 0.497 13 A N 0.496 123.229 122.820 -0.144 0.000 1.933 13 A HA -0.088 4.232 4.320 0.000 0.000 0.218 13 A C -0.618 176.620 177.584 -0.577 0.000 1.175 13 A CA 1.407 53.263 52.037 -0.303 0.000 0.628 13 A CB -0.663 18.180 19.000 -0.261 0.000 0.814 13 A HN 0.271 nan 8.150 nan 0.000 0.444 14 P HA -0.093 nan 4.420 nan 0.000 0.220 14 P C 1.607 178.813 177.300 -0.157 0.000 1.148 14 P CA 1.573 64.499 63.100 -0.290 0.000 0.803 14 P CB -0.034 31.614 31.700 -0.087 0.000 0.782 15 A N -0.557 122.188 122.820 -0.125 0.000 1.930 15 A HA -0.148 4.172 4.320 0.000 0.000 0.217 15 A C 2.078 179.648 177.584 -0.024 0.000 1.175 15 A CA 1.235 53.240 52.037 -0.054 0.000 0.627 15 A CB -1.464 17.508 19.000 -0.047 0.000 0.815 15 A HN 0.069 nan 8.150 nan 0.000 0.443 16 L N -0.610 120.581 121.223 -0.052 0.000 2.056 16 L HA -0.173 4.167 4.340 0.000 0.000 0.207 16 L C 2.357 179.315 176.870 0.147 0.000 1.078 16 L CA 2.157 57.032 54.840 0.059 0.000 0.749 16 L CB -1.803 40.292 42.059 0.060 0.000 0.901 16 L HN 0.604 nan 8.230 nan 0.000 0.433 17 H N -0.617 118.468 119.070 0.024 0.000 2.352 17 H HA -0.149 4.407 4.556 0.000 0.000 0.299 17 H C 2.416 177.724 175.328 -0.034 0.000 1.097 17 H CA 1.409 57.453 56.048 -0.007 0.000 1.311 17 H CB 0.168 29.924 29.762 -0.010 0.000 1.377 17 H HN 0.424 nan 8.280 nan 0.000 0.504 18 S N 0.819 116.577 115.700 0.098 0.000 2.423 18 S HA -0.170 4.300 4.470 0.000 0.000 0.231 18 S C 1.846 176.443 174.600 -0.006 0.000 1.014 18 S CA 0.925 59.144 58.200 0.032 0.000 0.965 18 S CB -0.108 63.104 63.200 0.020 0.000 0.785 18 S HN 0.471 nan 8.310 nan 0.000 0.495 19 Q N 0.681 120.486 119.800 0.009 0.000 2.436 19 Q HA 0.229 4.570 4.340 0.000 0.000 0.209 19 Q C 1.346 177.201 176.000 -0.242 0.000 0.965 19 Q CA 0.475 56.265 55.803 -0.023 0.000 0.910 19 Q CB -0.152 28.664 28.738 0.130 0.000 0.980 19 Q HN 0.849 nan 8.270 nan 0.000 0.491 20 G N -0.389 108.260 108.800 -0.252 0.000 2.148 20 G HA2 -0.227 3.733 3.960 0.000 0.000 0.203 20 G HA3 -0.227 3.733 3.960 0.000 0.000 0.203 20 G C -0.680 173.887 174.900 -0.555 0.000 0.993 20 G CA -0.531 44.318 45.100 -0.418 0.000 0.661 20 G HN 0.220 nan 8.290 nan 0.000 0.518 21 Y N 0.801 121.102 120.300 0.001 0.000 2.335 21 Y HA 0.583 5.133 4.550 0.000 0.000 0.338 21 Y C 1.173 177.108 175.900 0.058 0.000 0.977 21 Y CA -0.183 57.914 58.100 -0.005 0.000 1.114 21 Y CB 2.260 40.694 38.460 -0.043 0.000 1.182 21 Y HN 0.282 nan 8.280 nan 0.000 0.463 22 T N -2.033 112.614 114.554 0.154 0.000 3.262 22 T HA 0.390 4.740 4.350 0.000 0.000 0.300 22 T C 1.041 175.775 174.700 0.058 0.000 0.959 22 T CA 0.041 62.180 62.100 0.064 0.000 0.936 22 T CB -0.023 68.789 68.868 -0.093 0.000 1.169 22 T HN 1.070 nan 8.240 nan 0.000 0.532 23 G N 1.323 110.176 108.800 0.089 0.000 2.132 23 G HA2 -0.250 3.710 3.960 0.000 0.000 0.234 23 G HA3 -0.250 3.710 3.960 0.000 0.000 0.234 23 G C 0.147 175.077 174.900 0.050 0.000 0.989 23 G CA 0.037 45.175 45.100 0.064 0.000 0.676 23 G HN 0.868 nan 8.290 nan 0.000 0.522 24 S N 0.618 116.347 115.700 0.048 0.000 2.552 24 S HA 0.360 4.830 4.470 0.000 0.000 0.289 24 S C 1.524 176.150 174.600 0.043 0.000 1.304 24 S CA 0.943 59.163 58.200 0.034 0.000 1.063 24 S CB 0.066 63.282 63.200 0.026 0.000 0.848 24 S HN 0.801 nan 8.310 nan 0.000 0.499 25 N N 0.712 119.438 118.700 0.043 0.000 2.863 25 N HA -0.153 4.587 4.740 0.000 0.000 0.245 25 N C -0.666 174.882 175.510 0.064 0.000 1.001 25 N CA 0.933 54.014 53.050 0.052 0.000 0.901 25 N CB -1.573 36.937 38.487 0.039 0.000 1.124 25 N HN 0.343 nan 8.380 nan 0.000 0.582 26 V N 1.381 121.337 119.914 0.070 0.000 2.439 26 V HA 0.219 4.339 4.120 0.000 0.000 0.282 26 V C 0.718 176.884 176.094 0.121 0.000 1.039 26 V CA -0.462 61.884 62.300 0.078 0.000 0.913 26 V CB 1.890 33.753 31.823 0.066 0.000 0.983 26 V HN -0.023 nan 8.190 nan 0.000 0.460 27 K N 3.782 124.259 120.400 0.127 0.000 2.253 27 K HA 0.585 4.906 4.320 0.000 0.000 0.277 27 K C -1.098 175.609 176.600 0.178 0.000 1.053 27 K CA -0.391 56.021 56.287 0.207 0.000 0.892 27 K CB 1.663 34.197 32.500 0.057 0.000 1.102 27 K HN 0.460 nan 8.250 nan 0.000 0.469 28 V N 2.627 122.705 119.914 0.272 0.000 2.409 28 V HA 0.369 4.489 4.120 0.000 0.000 0.291 28 V C -0.200 176.062 176.094 0.280 0.000 1.020 28 V CA -1.019 61.403 62.300 0.204 0.000 0.848 28 V CB 1.452 33.360 31.823 0.141 0.000 0.990 28 V HN 0.845 nan 8.190 nan 0.000 0.430 29 A N 4.891 127.844 122.820 0.222 0.000 2.276 29 A HA 0.681 5.001 4.320 0.000 0.000 0.300 29 A C -0.314 177.366 177.584 0.160 0.000 1.235 29 A CA -0.362 51.820 52.037 0.243 0.000 0.867 29 A CB 0.760 19.903 19.000 0.237 0.000 1.137 29 A HN 0.685 nan 8.150 nan 0.000 0.527 30 V N 5.387 125.382 119.914 0.135 0.000 2.320 30 V HA 0.168 4.288 4.120 0.000 0.000 0.265 30 V C 0.053 176.191 176.094 0.073 0.000 1.048 30 V CA 0.043 62.395 62.300 0.088 0.000 0.865 30 V CB 0.367 32.226 31.823 0.061 0.000 1.043 30 V HN 0.719 nan 8.190 nan 0.000 0.474 31 I N 5.452 126.069 120.570 0.078 0.000 2.281 31 I HA 0.415 4.585 4.170 0.000 0.000 0.293 31 I C 0.222 176.382 176.117 0.072 0.000 1.085 31 I CA 0.524 61.861 61.300 0.063 0.000 1.257 31 I CB 0.373 38.418 38.000 0.076 0.000 1.430 31 I HN 0.674 nan 8.210 nan 0.000 0.489 32 D N 2.541 122.977 120.400 0.061 0.000 4.052 32 D HA 0.063 4.704 4.640 0.000 0.000 0.347 32 D C 0.339 176.683 176.300 0.074 0.000 1.574 32 D CA -0.102 53.959 54.000 0.102 0.000 0.972 32 D CB 1.130 42.015 40.800 0.142 0.000 1.472 32 D HN 0.293 nan 8.370 nan 0.000 0.623 33 S N -0.002 115.762 115.700 0.106 0.000 2.634 33 S HA 0.519 4.989 4.470 0.000 0.000 0.221 33 S C 0.880 175.494 174.600 0.023 0.000 0.952 33 S CA 0.929 59.170 58.200 0.068 0.000 0.930 33 S CB 0.088 63.349 63.200 0.101 0.000 0.780 33 S HN 0.955 nan 8.310 nan 0.000 0.498 34 G N 0.589 109.389 108.800 -0.000 0.000 2.525 34 G HA2 0.054 4.014 3.960 0.000 0.000 0.685 34 G HA3 0.054 4.014 3.960 0.000 0.000 0.685 34 G C -1.225 173.681 174.900 0.010 0.000 1.290 34 G CA -0.660 44.419 45.100 -0.035 0.000 0.915 34 G HN 0.534 nan 8.290 nan 0.000 0.548 35 I N 0.196 120.784 120.570 0.029 0.000 2.534 35 I HA 0.281 4.451 4.170 0.000 0.000 0.288 35 I C -0.929 175.238 176.117 0.083 0.000 1.077 35 I CA -0.825 60.505 61.300 0.050 0.000 1.051 35 I CB 2.161 40.194 38.000 0.054 0.000 1.234 35 I HN 0.553 nan 8.210 nan 0.000 0.425 36 D N 4.017 124.450 120.400 0.055 0.000 2.348 36 D HA 0.028 4.668 4.640 0.000 0.000 0.259 36 D C 1.268 177.608 176.300 0.067 0.000 1.296 36 D CA 0.170 54.210 54.000 0.068 0.000 0.931 36 D CB 0.968 41.803 40.800 0.059 0.000 1.067 36 D HN 0.590 nan 8.370 nan 0.000 0.503 37 S N 1.599 117.341 115.700 0.071 0.000 2.481 37 S HA -0.101 4.369 4.470 0.000 0.000 0.231 37 S C 1.692 176.280 174.600 -0.020 0.000 0.996 37 S CA 0.230 58.427 58.200 -0.004 0.000 0.942 37 S CB 0.076 63.205 63.200 -0.118 0.000 0.768 37 S HN 0.260 nan 8.310 nan 0.000 0.520 38 S N 0.657 116.358 115.700 0.002 0.000 2.561 38 S HA 0.067 4.537 4.470 0.000 0.000 0.225 38 S C 0.586 175.177 174.600 -0.014 0.000 0.977 38 S CA -0.198 57.990 58.200 -0.019 0.000 0.926 38 S CB -0.443 62.740 63.200 -0.028 0.000 0.769 38 S HN 0.666 nan 8.310 nan 0.000 0.533 39 H N 3.389 122.417 119.070 -0.069 0.000 2.929 39 H HA 0.087 4.643 4.556 0.000 0.000 0.317 39 H C -1.796 173.493 175.328 -0.066 0.000 1.031 39 H CA -1.367 54.629 56.048 -0.087 0.000 1.466 39 H CB 1.298 30.990 29.762 -0.116 0.000 1.482 39 H HN 0.069 nan 8.280 nan 0.000 0.561 40 P HA -0.077 nan 4.420 nan 0.000 0.230 40 P C 0.552 177.957 177.300 0.175 0.000 1.158 40 P CA 0.779 63.924 63.100 0.075 0.000 0.769 40 P CB 0.486 32.190 31.700 0.006 0.000 0.807 41 D N -0.640 120.002 120.400 0.405 0.000 2.388 41 D HA 0.211 4.851 4.640 0.000 0.000 0.221 41 D C 0.070 176.380 176.300 0.016 0.000 1.133 41 D CA 0.065 54.180 54.000 0.192 0.000 0.831 41 D CB -0.194 40.771 40.800 0.274 0.000 0.962 41 D HN 0.113 nan 8.370 nan 0.000 0.502 42 L N 0.195 121.428 121.223 0.017 0.000 2.388 42 L HA 0.479 4.819 4.340 0.000 0.000 0.264 42 L C -0.379 176.466 176.870 -0.041 0.000 0.998 42 L CA -1.033 53.774 54.840 -0.054 0.000 0.817 42 L CB 2.605 44.608 42.059 -0.095 0.000 1.338 42 L HN -0.326 nan 8.230 nan 0.000 0.414 43 K N 1.915 122.275 120.400 -0.066 0.000 2.483 43 K HA 0.547 4.867 4.320 0.000 0.000 0.256 43 K C -1.535 174.994 176.600 -0.117 0.000 0.961 43 K CA -0.492 55.744 56.287 -0.085 0.000 0.873 43 K CB 1.711 34.164 32.500 -0.078 0.000 1.107 43 K HN 0.353 nan 8.250 nan 0.000 0.432 44 V N 4.023 123.852 119.914 -0.141 0.000 2.432 44 V HA 0.236 4.356 4.120 0.000 0.000 0.275 44 V C 0.961 176.898 176.094 -0.262 0.000 1.043 44 V CA -0.087 62.109 62.300 -0.174 0.000 0.925 44 V CB 1.077 32.829 31.823 -0.119 0.000 0.985 44 V HN 0.988 nan 8.190 nan 0.000 0.466 45 A N 3.730 126.324 122.820 -0.377 0.000 2.081 45 A HA 0.658 4.978 4.320 0.000 0.000 0.214 45 A C 1.062 178.455 177.584 -0.318 0.000 1.158 45 A CA 0.945 52.733 52.037 -0.414 0.000 0.724 45 A CB 0.006 18.644 19.000 -0.604 0.000 0.826 45 A HN 1.279 nan 8.150 nan 0.000 0.463 46 G N -3.662 104.989 108.800 -0.248 0.000 2.317 46 G HA2 0.592 4.553 3.960 0.000 0.000 0.293 46 G HA3 0.592 4.553 3.960 0.000 0.000 0.293 46 G C -0.309 174.905 174.900 0.524 0.000 1.287 46 G CA 0.081 45.344 45.100 0.272 0.000 0.850 46 G HN 1.684 nan 8.290 nan 0.000 0.515 47 G N -1.972 107.130 108.800 0.504 0.000 2.356 47 G HA2 0.741 4.701 3.960 0.000 0.000 0.288 47 G HA3 0.741 4.701 3.960 0.000 0.000 0.288 47 G C -0.899 173.709 174.900 -0.487 0.000 1.302 47 G CA 1.009 46.042 45.100 -0.111 0.000 0.887 47 G HN 2.548 nan 8.290 nan 0.000 0.521 48 A N -1.176 121.138 122.820 -0.844 0.000 2.605 48 A HA 0.919 5.239 4.320 0.000 0.000 0.294 48 A C -0.517 176.705 177.584 -0.603 0.000 1.062 48 A CA 0.545 52.142 52.037 -0.734 0.000 0.682 48 A CB 1.354 19.710 19.000 -1.072 0.000 1.278 48 A HN 2.138 nan 8.150 nan 0.000 0.410 49 S N 1.057 116.497 115.700 -0.434 0.000 2.451 49 S HA 0.569 5.039 4.470 0.000 0.000 0.301 49 S C 0.439 174.863 174.600 -0.294 0.000 1.116 49 S CA -0.602 57.388 58.200 -0.350 0.000 1.093 49 S CB 0.405 63.417 63.200 -0.313 0.000 1.017 49 S HN 0.535 nan 8.310 nan 0.000 0.482 50 M N 4.040 123.475 119.600 -0.275 0.000 2.383 50 M HA 0.260 4.740 4.480 0.000 0.000 0.247 50 M C -0.293 175.676 176.300 -0.553 0.000 1.117 50 M CA 0.192 55.330 55.300 -0.270 0.000 0.995 50 M CB -0.179 32.358 32.600 -0.105 0.000 1.480 50 M HN 0.308 nan 8.290 nan 0.000 0.485 51 V N 3.076 122.646 119.914 -0.573 0.000 2.368 51 V HA 0.149 4.269 4.120 0.000 0.000 0.266 51 V C -1.442 174.253 176.094 -0.665 0.000 1.045 51 V CA -0.889 60.877 62.300 -0.891 0.000 0.899 51 V CB 0.937 32.439 31.823 -0.534 0.000 1.006 51 V HN 0.123 nan 8.190 nan 0.000 0.470 52 P HA -0.148 nan 4.420 nan 0.000 0.216 52 P C 1.533 178.689 177.300 -0.240 0.000 1.150 52 P CA 1.571 64.449 63.100 -0.371 0.000 0.843 52 P CB 0.194 31.735 31.700 -0.266 0.000 0.787 53 S N -2.236 113.327 115.700 -0.229 0.000 2.575 53 S HA 0.098 4.569 4.470 0.000 0.000 0.215 53 S C 0.516 175.041 174.600 -0.124 0.000 0.966 53 S CA -0.109 58.014 58.200 -0.129 0.000 0.911 53 S CB -0.542 62.617 63.200 -0.068 0.000 0.780 53 S HN 0.125 nan 8.310 nan 0.000 0.514 54 E N 1.786 121.881 120.200 -0.175 0.000 2.675 54 E HA 0.173 4.523 4.350 0.000 0.000 0.236 54 E C -0.029 176.467 176.600 -0.174 0.000 1.059 54 E CA -0.134 56.179 56.400 -0.144 0.000 0.775 54 E CB 1.236 30.859 29.700 -0.127 0.000 1.356 54 E HN 0.502 nan 8.360 nan 0.000 0.403 55 T N -0.921 113.545 114.554 -0.147 0.000 3.129 55 T HA -0.004 4.347 4.350 0.000 0.000 0.251 55 T C 0.666 175.260 174.700 -0.177 0.000 1.117 55 T CA -0.097 61.906 62.100 -0.161 0.000 1.034 55 T CB -0.030 68.766 68.868 -0.120 0.000 0.968 55 T HN 0.035 nan 8.240 nan 0.000 0.526 56 N N 2.684 121.286 118.700 -0.165 0.000 2.485 56 N HA 0.309 5.049 4.740 0.000 0.000 0.243 56 N C -1.914 173.414 175.510 -0.303 0.000 0.987 56 N CA -2.635 50.300 53.050 -0.192 0.000 0.940 56 N CB 2.084 40.527 38.487 -0.074 0.000 1.122 56 N HN 0.013 nan 8.380 nan 0.000 0.509 57 P HA 0.014 nan 4.420 nan 0.000 0.237 57 P C 0.197 177.182 177.300 -0.526 0.000 1.178 57 P CA 0.633 63.361 63.100 -0.621 0.000 0.766 57 P CB -0.001 31.183 31.700 -0.859 0.000 0.876 58 F N -0.222 119.692 119.950 -0.061 0.000 2.693 58 F HA 0.316 4.844 4.527 0.000 0.000 0.303 58 F C 1.258 177.037 175.800 -0.036 0.000 1.097 58 F CA -0.451 57.520 58.000 -0.048 0.000 1.330 58 F CB -0.369 38.605 39.000 -0.045 0.000 1.067 58 F HN -0.042 nan 8.300 nan 0.000 0.565 59 Q N 1.272 121.105 119.800 0.055 0.000 2.333 59 Q HA 0.242 4.582 4.340 0.000 0.000 0.268 59 Q C -1.521 174.482 176.000 0.006 0.000 1.007 59 Q CA -0.586 55.236 55.803 0.032 0.000 0.810 59 Q CB 1.350 30.094 28.738 0.010 0.000 1.264 59 Q HN 0.036 nan 8.270 nan 0.000 0.452 60 D N 3.280 123.695 120.400 0.024 0.000 2.460 60 D HA 0.186 4.827 4.640 0.000 0.000 0.232 60 D C -0.186 176.134 176.300 0.032 0.000 1.079 60 D CA -0.348 53.668 54.000 0.027 0.000 0.864 60 D CB 0.776 41.600 40.800 0.041 0.000 1.048 60 D HN 0.538 nan 8.370 nan 0.000 0.523 61 N N 3.046 121.761 118.700 0.024 0.000 2.398 61 N HA -0.073 4.668 4.740 0.000 0.000 0.188 61 N C 0.924 176.459 175.510 0.041 0.000 1.122 61 N CA 0.061 53.127 53.050 0.026 0.000 0.866 61 N CB 0.309 38.804 38.487 0.013 0.000 0.970 61 N HN 0.520 nan 8.380 nan 0.000 0.462 62 N N 0.272 119.008 118.700 0.060 0.000 2.508 62 N HA -0.036 4.704 4.740 0.000 0.000 0.186 62 N C 0.065 175.649 175.510 0.124 0.000 1.034 62 N CA 0.810 53.909 53.050 0.081 0.000 0.885 62 N CB 0.591 39.131 38.487 0.088 0.000 1.135 62 N HN -0.121 nan 8.380 nan 0.000 0.435 63 S N -1.573 114.210 115.700 0.140 0.000 1.613 63 S HA -0.145 4.325 4.470 0.000 0.000 0.248 63 S C 0.874 175.600 174.600 0.210 0.000 0.964 63 S CA 0.535 58.831 58.200 0.161 0.000 1.207 63 S CB -1.693 61.627 63.200 0.199 0.000 1.440 63 S HN 0.635 nan 8.310 nan 0.000 0.529 64 H N 1.207 120.375 119.070 0.164 0.000 2.299 64 H HA -0.026 4.530 4.556 0.000 0.000 0.302 64 H C 2.279 177.687 175.328 0.132 0.000 1.078 64 H CA 2.275 58.437 56.048 0.190 0.000 1.323 64 H CB -0.702 29.132 29.762 0.120 0.000 1.381 64 H HN 0.486 nan 8.280 nan 0.000 0.498 65 G N -0.615 108.280 108.800 0.160 0.000 2.432 65 G HA2 -0.224 3.737 3.960 0.000 0.000 0.219 65 G HA3 -0.224 3.737 3.960 0.000 0.000 0.219 65 G C 1.740 176.638 174.900 -0.004 0.000 1.135 65 G CA 1.170 46.312 45.100 0.070 0.000 0.767 65 G HN 0.414 nan 8.290 nan 0.000 0.550 66 T N -0.465 114.089 114.554 0.000 0.000 2.821 66 T HA -0.076 4.274 4.350 0.000 0.000 0.267 66 T C 2.009 176.633 174.700 -0.126 0.000 1.046 66 T CA 1.087 63.152 62.100 -0.058 0.000 1.139 66 T CB -0.308 68.537 68.868 -0.039 0.000 0.871 66 T HN 0.384 nan 8.240 nan 0.000 0.454 67 H N 0.850 119.792 119.070 -0.212 0.000 2.299 67 H HA -0.012 4.544 4.556 0.000 0.000 0.302 67 H C 2.282 177.475 175.328 -0.226 0.000 1.078 67 H CA 1.409 57.288 56.048 -0.282 0.000 1.323 67 H CB -0.392 29.117 29.762 -0.422 0.000 1.381 67 H HN 0.133 nan 8.280 nan 0.000 0.498 68 V N 1.496 121.364 119.914 -0.078 0.000 2.287 68 V HA -0.302 3.818 4.120 0.000 0.000 0.248 68 V C 3.066 179.093 176.094 -0.111 0.000 1.053 68 V CA 1.777 64.022 62.300 -0.092 0.000 1.027 68 V CB -1.270 30.484 31.823 -0.115 0.000 0.646 68 V HN 0.577 nan 8.190 nan 0.000 0.447 69 A N 0.440 123.198 122.820 -0.104 0.000 1.902 69 A HA -0.110 4.210 4.320 0.000 0.000 0.217 69 A C 2.414 179.910 177.584 -0.147 0.000 1.181 69 A CA 1.956 53.936 52.037 -0.095 0.000 0.623 69 A CB -1.198 17.757 19.000 -0.075 0.000 0.818 69 A HN 0.553 nan 8.150 nan 0.000 0.443 70 G N -1.415 107.253 108.800 -0.220 0.000 2.432 70 G HA2 -0.105 3.855 3.960 0.000 0.000 0.219 70 G HA3 -0.105 3.855 3.960 0.000 0.000 0.219 70 G C 1.508 176.266 174.900 -0.236 0.000 1.135 70 G CA 1.571 46.522 45.100 -0.249 0.000 0.767 70 G HN 0.437 nan 8.290 nan 0.000 0.550 71 T N 0.782 115.174 114.554 -0.271 0.000 2.777 71 T HA -0.079 4.272 4.350 0.000 0.000 0.266 71 T C 2.598 177.156 174.700 -0.237 0.000 1.040 71 T CA 1.100 63.017 62.100 -0.306 0.000 1.141 71 T CB -0.164 68.481 68.868 -0.371 0.000 0.868 71 T HN 0.077 nan 8.240 nan 0.000 0.444 72 V N 1.049 120.867 119.914 -0.159 0.000 2.255 72 V HA -0.032 4.088 4.120 0.000 0.000 0.247 72 V C 2.007 178.061 176.094 -0.067 0.000 1.051 72 V CA 1.807 64.054 62.300 -0.088 0.000 1.018 72 V CB -0.579 31.219 31.823 -0.042 0.000 0.641 72 V HN 0.570 nan 8.190 nan 0.000 0.445 73 A N -1.520 121.251 122.820 -0.081 0.000 2.504 73 A HA 0.703 5.023 4.320 0.000 0.000 0.263 73 A C 0.556 178.091 177.584 -0.082 0.000 0.885 73 A CA 0.332 52.331 52.037 -0.063 0.000 1.086 73 A CB -0.237 18.737 19.000 -0.043 0.000 1.203 73 A HN 0.528 nan 8.150 nan 0.000 0.496 74 A N 0.500 123.258 122.820 -0.102 0.000 2.561 74 A HA 0.467 4.787 4.320 0.000 0.000 0.234 74 A C 0.424 177.966 177.584 -0.070 0.000 1.055 74 A CA 0.267 52.246 52.037 -0.096 0.000 0.756 74 A CB -0.165 18.776 19.000 -0.098 0.000 0.986 74 A HN 0.633 nan 8.150 nan 0.000 0.505 75 L N 1.494 122.685 121.223 -0.054 0.000 2.452 75 L HA 0.081 4.421 4.340 0.000 0.000 0.267 75 L C 0.812 177.648 176.870 -0.057 0.000 1.188 75 L CA -0.357 54.451 54.840 -0.053 0.000 0.821 75 L CB 0.231 42.271 42.059 -0.033 0.000 1.102 75 L HN 0.816 nan 8.230 nan 0.000 0.470 76 N N 2.471 121.124 118.700 -0.080 0.000 2.439 76 N HA 0.186 4.926 4.740 0.000 0.000 0.243 76 N C -0.905 174.569 175.510 -0.060 0.000 1.088 76 N CA -0.206 52.792 53.050 -0.086 0.000 0.940 76 N CB -0.034 38.372 38.487 -0.135 0.000 1.180 76 N HN 0.725 nan 8.380 nan 0.000 0.505 77 N N -0.329 118.345 118.700 -0.044 0.000 3.588 77 N HA 0.187 4.927 4.740 0.000 0.000 0.340 77 N C -0.632 174.862 175.510 -0.027 0.000 1.609 77 N CA -0.475 52.556 53.050 -0.031 0.000 0.811 77 N CB -0.202 38.273 38.487 -0.019 0.000 2.184 77 N HN 0.077 nan 8.380 nan 0.000 0.577 78 S N -1.210 114.478 115.700 -0.020 0.000 2.583 78 S HA 0.436 4.906 4.470 0.000 0.000 0.239 78 S C 0.425 175.011 174.600 -0.023 0.000 0.966 78 S CA -0.619 57.568 58.200 -0.022 0.000 0.973 78 S CB -1.465 61.724 63.200 -0.019 0.000 0.794 78 S HN 0.612 nan 8.310 nan 0.000 0.463 79 I N -3.830 116.730 120.570 -0.018 0.000 2.934 79 I HA 0.882 5.052 4.170 0.000 0.000 0.306 79 I C 0.701 176.781 176.117 -0.062 0.000 1.110 79 I CA -0.496 60.793 61.300 -0.018 0.000 1.019 79 I CB 1.333 39.361 38.000 0.046 0.000 1.227 79 I HN 0.271 nan 8.210 nan 0.000 0.434 80 G N 3.047 111.723 108.800 -0.206 0.000 2.574 80 G HA2 -0.160 3.800 3.960 0.000 0.000 0.286 80 G HA3 -0.160 3.800 3.960 0.000 0.000 0.286 80 G C -0.009 174.674 174.900 -0.362 0.000 1.212 80 G CA 0.592 45.353 45.100 -0.564 0.000 0.979 80 G HN 1.794 nan 8.290 nan 0.000 0.557 81 V N -1.783 117.999 119.914 -0.220 0.000 3.096 81 V HA 0.861 4.981 4.120 0.000 0.000 0.319 81 V C 0.344 176.400 176.094 -0.063 0.000 1.082 81 V CA -0.479 61.749 62.300 -0.120 0.000 1.022 81 V CB 1.673 33.445 31.823 -0.084 0.000 1.103 81 V HN 1.542 nan 8.190 nan 0.000 0.455 82 L N 2.419 123.612 121.223 -0.050 0.000 2.309 82 L HA 0.894 5.234 4.340 0.000 0.000 0.282 82 L C 0.574 177.424 176.870 -0.034 0.000 1.036 82 L CA 0.426 55.245 54.840 -0.034 0.000 0.806 82 L CB 0.986 43.045 42.059 -0.001 0.000 1.220 82 L HN 1.073 nan 8.230 nan 0.000 0.429 83 G N 3.106 111.879 108.800 -0.046 0.000 2.562 83 G HA2 0.410 4.370 3.960 0.000 0.000 0.275 83 G HA3 0.410 4.370 3.960 0.000 0.000 0.275 83 G C 0.703 175.620 174.900 0.028 0.000 1.196 83 G CA -0.245 44.824 45.100 -0.052 0.000 0.908 83 G HN 0.596 nan 8.290 nan 0.000 0.524 84 V N 0.760 120.676 119.914 0.004 0.000 2.358 84 V HA 0.036 4.156 4.120 0.000 0.000 0.246 84 V C 1.956 178.164 176.094 0.190 0.000 1.047 84 V CA 2.234 64.584 62.300 0.084 0.000 1.035 84 V CB -0.439 31.387 31.823 0.006 0.000 0.658 84 V HN 0.841 nan 8.190 nan 0.000 0.452 85 A N 0.233 123.102 122.820 0.081 0.000 3.105 85 A HA 0.534 4.854 4.320 0.000 0.000 0.336 85 A C -1.548 176.033 177.584 -0.005 0.000 1.042 85 A CA -0.940 51.138 52.037 0.068 0.000 0.851 85 A CB 0.420 19.455 19.000 0.058 0.000 1.068 85 A HN 0.317 nan 8.150 nan 0.000 0.477 86 P HA -0.039 nan 4.420 nan 0.000 0.230 86 P C 0.850 178.105 177.300 -0.075 0.000 1.158 86 P CA 1.040 64.084 63.100 -0.094 0.000 0.769 86 P CB 0.395 31.995 31.700 -0.167 0.000 0.807 87 S N -0.878 114.787 115.700 -0.059 0.000 2.557 87 S HA 0.345 4.815 4.470 0.000 0.000 0.223 87 S C 1.058 175.652 174.600 -0.010 0.000 0.969 87 S CA -0.375 57.802 58.200 -0.038 0.000 0.927 87 S CB -0.172 63.008 63.200 -0.034 0.000 0.806 87 S HN 0.199 nan 8.310 nan 0.000 0.489 88 A N 1.654 124.475 122.820 0.002 0.000 2.466 88 A HA 0.404 4.724 4.320 0.000 0.000 0.238 88 A C 0.421 178.019 177.584 0.024 0.000 1.074 88 A CA -0.038 52.017 52.037 0.030 0.000 0.774 88 A CB 0.153 19.178 19.000 0.042 0.000 1.015 88 A HN 0.262 nan 8.150 nan 0.000 0.498 89 S N 0.694 116.437 115.700 0.071 0.000 2.416 89 S HA 0.358 4.828 4.470 0.000 0.000 0.287 89 S C -0.369 174.264 174.600 0.054 0.000 1.139 89 S CA -0.223 58.008 58.200 0.052 0.000 1.058 89 S CB 0.076 63.396 63.200 0.201 0.000 0.967 89 S HN 0.577 nan 8.310 nan 0.000 0.495 90 L N 5.498 126.637 121.223 -0.141 0.000 2.275 90 L HA 0.521 4.861 4.340 0.000 0.000 0.288 90 L C -1.562 175.151 176.870 -0.262 0.000 1.046 90 L CA -0.288 54.507 54.840 -0.075 0.000 0.805 90 L CB 0.243 42.262 42.059 -0.066 0.000 1.193 90 L HN 0.518 nan 8.230 nan 0.000 0.426 91 Y N 3.976 124.347 120.300 0.117 0.000 2.335 91 Y HA 0.662 5.212 4.550 0.000 0.000 0.338 91 Y C 0.386 176.330 175.900 0.073 0.000 0.977 91 Y CA -0.793 57.398 58.100 0.151 0.000 1.114 91 Y CB 1.794 40.411 38.460 0.263 0.000 1.182 91 Y HN 0.709 nan 8.280 nan 0.000 0.463 92 A N 3.651 126.557 122.820 0.143 0.000 2.316 92 A HA 0.570 4.890 4.320 0.000 0.000 0.311 92 A C -0.832 176.648 177.584 -0.174 0.000 1.339 92 A CA -0.496 51.548 52.037 0.011 0.000 0.960 92 A CB -0.338 18.678 19.000 0.027 0.000 1.152 92 A HN 0.553 nan 8.150 nan 0.000 0.547 93 V N 4.580 124.408 119.914 -0.144 0.000 2.277 93 V HA 0.196 4.316 4.120 0.000 0.000 0.269 93 V C 0.448 176.442 176.094 -0.167 0.000 1.036 93 V CA -0.517 61.629 62.300 -0.257 0.000 0.821 93 V CB 0.799 32.533 31.823 -0.149 0.000 1.052 93 V HN 0.853 nan 8.190 nan 0.000 0.462 94 K N 3.802 124.065 120.400 -0.227 0.000 2.310 94 K HA 0.351 4.672 4.320 0.000 0.000 0.290 94 K C 0.546 177.083 176.600 -0.104 0.000 1.077 94 K CA -0.096 56.101 56.287 -0.150 0.000 0.922 94 K CB 1.216 33.596 32.500 -0.200 0.000 1.057 94 K HN 0.599 nan 8.250 nan 0.000 0.479 95 V N 2.708 122.620 119.914 -0.004 0.000 3.398 95 V HA 0.308 4.428 4.120 0.000 0.000 0.298 95 V C -0.223 176.006 176.094 0.226 0.000 1.496 95 V CA -0.404 61.960 62.300 0.106 0.000 1.044 95 V CB -0.077 31.822 31.823 0.127 0.000 0.880 95 V HN 0.478 nan 8.190 nan 0.000 0.443 96 L N 1.594 122.897 121.223 0.134 0.000 2.346 96 L HA 0.898 5.238 4.340 0.000 0.000 0.274 96 L C 0.898 177.837 176.870 0.115 0.000 1.007 96 L CA -0.292 54.641 54.840 0.155 0.000 0.818 96 L CB 1.575 43.676 42.059 0.070 0.000 1.284 96 L HN 0.228 nan 8.230 nan 0.000 0.424 97 G N 0.429 109.326 108.800 0.163 0.000 2.563 97 G HA2 0.402 4.362 3.960 0.000 0.000 0.283 97 G HA3 0.402 4.362 3.960 0.000 0.000 0.283 97 G C 0.974 175.908 174.900 0.056 0.000 1.309 97 G CA 0.147 45.302 45.100 0.092 0.000 1.022 97 G HN 0.801 nan 8.290 nan 0.000 0.501 98 A N -0.050 122.792 122.820 0.037 0.000 1.958 98 A HA -0.156 4.164 4.320 0.000 0.000 0.221 98 A C 1.898 179.500 177.584 0.029 0.000 1.178 98 A CA 2.461 54.516 52.037 0.030 0.000 0.642 98 A CB -0.549 18.464 19.000 0.022 0.000 0.816 98 A HN 0.680 nan 8.150 nan 0.000 0.453 99 D N -1.852 118.568 120.400 0.032 0.000 2.363 99 D HA 0.251 4.891 4.640 0.000 0.000 0.226 99 D C 1.136 177.434 176.300 -0.004 0.000 1.020 99 D CA 0.944 54.954 54.000 0.015 0.000 0.892 99 D CB -0.823 39.987 40.800 0.018 0.000 0.900 99 D HN 0.909 nan 8.370 nan 0.000 0.531 100 G N -0.191 108.609 108.800 0.000 0.000 2.148 100 G HA2 -0.249 3.711 3.960 0.000 0.000 0.254 100 G HA3 -0.249 3.711 3.960 0.000 0.000 0.254 100 G C 0.240 175.111 174.900 -0.048 0.000 0.981 100 G CA 0.573 45.644 45.100 -0.047 0.000 0.670 100 G HN 0.968 nan 8.290 nan 0.000 0.528 101 S N -1.065 114.637 115.700 0.003 0.000 2.600 101 S HA 0.941 5.411 4.470 0.000 0.000 0.300 101 S C -0.038 174.590 174.600 0.046 0.000 1.087 101 S CA 0.269 58.463 58.200 -0.010 0.000 0.965 101 S CB 2.821 66.002 63.200 -0.031 0.000 1.089 101 S HN 1.845 nan 8.310 nan 0.000 0.496 102 G N 0.787 109.558 108.800 -0.049 0.000 2.696 102 G HA2 0.537 4.497 3.960 0.000 0.000 0.295 102 G HA3 0.537 4.497 3.960 0.000 0.000 0.295 102 G C -1.526 173.096 174.900 -0.463 0.000 1.398 102 G CA -0.755 44.259 45.100 -0.142 0.000 0.920 102 G HN 0.600 nan 8.290 nan 0.000 0.492 103 Q N -0.014 119.109 119.800 -1.128 0.000 2.354 103 Q HA 0.188 4.528 4.340 0.000 0.000 0.244 103 Q C 0.612 176.399 176.000 -0.355 0.000 0.969 103 Q CA -0.425 54.881 55.803 -0.828 0.000 0.885 103 Q CB 1.072 29.024 28.738 -1.309 0.000 1.241 103 Q HN 0.630 nan 8.270 nan 0.000 0.461 104 Y N 0.922 121.056 120.300 -0.276 0.000 2.151 104 Y HA -0.298 4.252 4.550 0.000 0.000 0.284 104 Y C 2.521 178.390 175.900 -0.050 0.000 1.166 104 Y CA 1.986 60.017 58.100 -0.115 0.000 1.163 104 Y CB -0.396 38.015 38.460 -0.081 0.000 0.974 104 Y HN 0.721 nan 8.280 nan 0.000 0.511 105 S N -1.141 114.609 115.700 0.084 0.000 2.399 105 S HA -0.208 4.262 4.470 0.000 0.000 0.231 105 S C 1.763 176.526 174.600 0.272 0.000 1.022 105 S CA 1.258 59.547 58.200 0.148 0.000 0.983 105 S CB -0.853 62.438 63.200 0.151 0.000 0.803 105 S HN 0.479 nan 8.310 nan 0.000 0.480 106 W N 1.242 122.566 121.300 0.041 0.000 2.381 106 W HA 0.233 4.893 4.660 0.000 0.000 0.301 106 W C 2.081 178.602 176.519 0.004 0.000 1.205 106 W CA -0.787 56.566 57.345 0.013 0.000 1.285 106 W CB -1.431 28.027 29.460 -0.002 0.000 1.133 106 W HN 0.300 nan 8.180 nan 0.000 0.521 107 I N 0.255 120.947 120.570 0.202 0.000 2.179 107 I HA -0.277 3.893 4.170 0.000 0.000 0.242 107 I C 2.367 178.543 176.117 0.098 0.000 1.088 107 I CA 1.437 62.793 61.300 0.094 0.000 1.357 107 I CB -1.092 36.893 38.000 -0.025 0.000 1.051 107 I HN -0.155 nan 8.210 nan 0.000 0.409 108 I N 0.280 120.913 120.570 0.106 0.000 2.226 108 I HA -0.305 3.865 4.170 0.000 0.000 0.245 108 I C 2.124 178.311 176.117 0.116 0.000 1.100 108 I CA 1.138 62.500 61.300 0.102 0.000 1.374 108 I CB -0.506 37.555 38.000 0.103 0.000 1.057 108 I HN 0.279 nan 8.210 nan 0.000 0.413 109 N N 1.134 119.918 118.700 0.139 0.000 2.149 109 N HA -0.138 4.602 4.740 0.000 0.000 0.188 109 N C 1.887 177.489 175.510 0.153 0.000 1.019 109 N CA 1.619 54.752 53.050 0.137 0.000 0.857 109 N CB -0.749 37.817 38.487 0.133 0.000 0.997 109 N HN 0.441 nan 8.380 nan 0.000 0.426 110 G N 1.003 109.882 108.800 0.131 0.000 2.418 110 G HA2 -0.152 3.808 3.960 0.000 0.000 0.217 110 G HA3 -0.152 3.808 3.960 0.000 0.000 0.217 110 G C 1.678 176.691 174.900 0.187 0.000 1.158 110 G CA 0.387 45.564 45.100 0.128 0.000 0.771 110 G HN 0.271 nan 8.290 nan 0.000 0.545 111 I N 0.568 121.223 120.570 0.141 0.000 2.226 111 I HA -0.132 4.038 4.170 0.000 0.000 0.245 111 I C 2.751 178.945 176.117 0.128 0.000 1.100 111 I CA 1.017 62.392 61.300 0.125 0.000 1.374 111 I CB -0.136 37.918 38.000 0.089 0.000 1.057 111 I HN 0.121 nan 8.210 nan 0.000 0.413 112 E N -0.074 120.200 120.200 0.125 0.000 2.085 112 E HA -0.286 4.064 4.350 0.000 0.000 0.194 112 E C 1.837 178.506 176.600 0.116 0.000 0.994 112 E CA 1.524 57.983 56.400 0.099 0.000 0.801 112 E CB -0.389 29.366 29.700 0.091 0.000 0.743 112 E HN 0.631 nan 8.360 nan 0.000 0.453 113 W N 1.601 122.902 121.300 0.002 0.000 2.358 113 W HA -0.194 4.466 4.660 0.000 0.000 0.303 113 W C 2.459 178.962 176.519 -0.026 0.000 1.208 113 W CA 2.378 59.718 57.345 -0.009 0.000 1.274 113 W CB -0.224 29.234 29.460 -0.004 0.000 1.138 113 W HN 0.061 nan 8.180 nan 0.000 0.515 114 A N 0.388 123.405 122.820 0.329 0.000 1.902 114 A HA -0.207 4.113 4.320 0.000 0.000 0.217 114 A C 1.960 179.491 177.584 -0.088 0.000 1.181 114 A CA 2.063 54.192 52.037 0.154 0.000 0.623 114 A CB -1.031 18.095 19.000 0.209 0.000 0.818 114 A HN 0.407 nan 8.150 nan 0.000 0.443 115 I N -0.289 120.252 120.570 -0.048 0.000 2.179 115 I HA -0.275 3.895 4.170 0.000 0.000 0.242 115 I C 2.919 178.940 176.117 -0.160 0.000 1.088 115 I CA 1.158 62.411 61.300 -0.079 0.000 1.357 115 I CB -0.330 37.649 38.000 -0.035 0.000 1.051 115 I HN 0.346 nan 8.210 nan 0.000 0.409 116 A N 0.258 122.951 122.820 -0.211 0.000 2.015 116 A HA -0.133 4.187 4.320 0.000 0.000 0.219 116 A C 1.785 179.138 177.584 -0.384 0.000 1.163 116 A CA 1.397 53.278 52.037 -0.261 0.000 0.646 116 A CB -0.522 18.326 19.000 -0.253 0.000 0.806 116 A HN 0.471 nan 8.150 nan 0.000 0.448 117 N N 0.450 118.796 118.700 -0.589 0.000 2.268 117 N HA -0.003 4.737 4.740 0.000 0.000 0.204 117 N C -0.628 174.619 175.510 -0.438 0.000 1.124 117 N CA 0.040 52.688 53.050 -0.671 0.000 0.838 117 N CB 0.085 37.762 38.487 -1.349 0.000 0.994 117 N HN 0.361 nan 8.380 nan 0.000 0.489 118 N N 0.876 119.402 118.700 -0.291 0.000 2.754 118 N HA -0.148 4.592 4.740 0.000 0.000 0.248 118 N C -0.375 175.034 175.510 -0.169 0.000 1.093 118 N CA 0.685 53.625 53.050 -0.183 0.000 0.699 118 N CB -1.038 37.363 38.487 -0.144 0.000 1.016 118 N HN 0.312 nan 8.380 nan 0.000 0.552 119 M N 0.547 120.038 119.600 -0.181 0.000 2.249 119 M HA 0.022 4.502 4.480 0.000 0.000 0.340 119 M C 1.547 177.826 176.300 -0.035 0.000 1.166 119 M CA 0.604 55.838 55.300 -0.110 0.000 1.115 119 M CB 0.257 32.829 32.600 -0.047 0.000 1.606 119 M HN 0.028 nan 8.290 nan 0.000 0.448 120 D N 1.239 121.641 120.400 0.003 0.000 2.271 120 D HA 0.097 4.737 4.640 0.000 0.000 0.206 120 D C 0.071 176.399 176.300 0.047 0.000 0.967 120 D CA 0.915 54.932 54.000 0.029 0.000 0.867 120 D CB 0.670 41.496 40.800 0.044 0.000 0.960 120 D HN 0.295 nan 8.370 nan 0.000 0.509 121 V N 1.349 121.299 119.914 0.060 0.000 2.808 121 V HA 0.367 4.487 4.120 0.000 0.000 0.308 121 V C -0.478 175.666 176.094 0.082 0.000 1.099 121 V CA -0.751 61.591 62.300 0.071 0.000 0.920 121 V CB 2.982 34.851 31.823 0.077 0.000 1.014 121 V HN -0.124 nan 8.190 nan 0.000 0.425 122 I N 3.336 123.954 120.570 0.079 0.000 2.404 122 I HA 0.444 4.614 4.170 0.000 0.000 0.293 122 I C -0.362 175.805 176.117 0.084 0.000 0.992 122 I CA -0.386 60.968 61.300 0.090 0.000 1.149 122 I CB 1.896 39.948 38.000 0.087 0.000 1.315 122 I HN 0.712 nan 8.210 nan 0.000 0.446 123 N N 6.803 125.556 118.700 0.087 0.000 2.392 123 N HA 0.524 5.264 4.740 0.000 0.000 0.283 123 N C -1.202 174.358 175.510 0.083 0.000 1.003 123 N CA -0.470 52.627 53.050 0.079 0.000 0.892 123 N CB 1.177 39.706 38.487 0.070 0.000 1.193 123 N HN 0.497 nan 8.380 nan 0.000 0.487 124 M N 2.493 122.141 119.600 0.081 0.000 2.065 124 M HA 0.214 4.694 4.480 0.000 0.000 0.332 124 M C -0.466 175.887 176.300 0.088 0.000 0.988 124 M CA -0.393 54.955 55.300 0.080 0.000 0.944 124 M CB 1.293 33.933 32.600 0.067 0.000 1.357 124 M HN 0.452 nan 8.290 nan 0.000 0.388 125 S N 4.435 120.210 115.700 0.126 0.000 3.983 125 S HA 0.406 4.876 4.470 0.000 0.000 0.194 125 S C -0.536 174.154 174.600 0.150 0.000 1.464 125 S CA -0.435 57.867 58.200 0.169 0.000 1.021 125 S CB -0.891 62.455 63.200 0.244 0.000 1.424 125 S HN 0.533 nan 8.310 nan 0.000 0.473 126 L N -2.273 118.988 121.223 0.064 0.000 2.720 126 L HA 1.088 5.428 4.340 0.000 0.000 0.261 126 L C -0.273 176.586 176.870 -0.018 0.000 1.046 126 L CA -0.802 54.038 54.840 -0.000 0.000 0.886 126 L CB 0.869 42.921 42.059 -0.012 0.000 1.493 126 L HN 0.159 nan 8.230 nan 0.000 0.407 127 G N -1.883 106.888 108.800 -0.048 0.000 2.320 127 G HA2 0.710 4.670 3.960 0.000 0.000 0.296 127 G HA3 0.710 4.670 3.960 0.000 0.000 0.296 127 G C -1.319 173.562 174.900 -0.031 0.000 1.306 127 G CA 0.047 45.122 45.100 -0.042 0.000 0.836 127 G HN 1.422 nan 8.290 nan 0.000 0.517 128 G N -1.333 107.484 108.800 0.027 0.000 2.646 128 G HA2 0.733 4.693 3.960 0.000 0.000 0.291 128 G HA3 0.733 4.693 3.960 0.000 0.000 0.291 128 G C -2.185 172.819 174.900 0.174 0.000 1.445 128 G CA -0.231 44.923 45.100 0.090 0.000 0.814 128 G HN 0.504 nan 8.290 nan 0.000 0.495 129 P HA 0.100 nan 4.420 nan 0.000 0.231 129 P C 0.503 177.973 177.300 0.283 0.000 1.168 129 P CA 0.443 63.645 63.100 0.171 0.000 0.779 129 P CB 0.477 32.230 31.700 0.089 0.000 0.844 130 S N -0.611 115.217 115.700 0.213 0.000 2.578 130 S HA 0.644 5.114 4.470 0.000 0.000 0.301 130 S C 0.583 174.999 174.600 -0.306 0.000 1.091 130 S CA -0.605 57.593 58.200 -0.002 0.000 1.032 130 S CB 1.902 65.059 63.200 -0.072 0.000 1.064 130 S HN 0.111 nan 8.310 nan 0.000 0.508 131 G N 0.827 109.065 108.800 -0.936 0.000 2.532 131 G HA2 0.657 4.617 3.960 0.000 0.000 0.291 131 G HA3 0.657 4.617 3.960 0.000 0.000 0.291 131 G C -0.484 174.315 174.900 -0.169 0.000 1.349 131 G CA -0.468 44.185 45.100 -0.746 0.000 1.038 131 G HN 0.986 nan 8.290 nan 0.000 0.518 132 S N -2.797 112.936 115.700 0.055 0.000 2.579 132 S HA 0.599 5.069 4.470 0.000 0.000 0.272 132 S C 0.904 175.519 174.600 0.024 0.000 1.141 132 S CA 0.349 58.540 58.200 -0.015 0.000 0.843 132 S CB 1.455 64.624 63.200 -0.052 0.000 1.122 132 S HN 1.459 nan 8.310 nan 0.000 0.468 133 A N 1.689 124.496 122.820 -0.021 0.000 1.940 133 A HA 0.206 4.526 4.320 0.000 0.000 0.219 133 A C 2.270 179.830 177.584 -0.040 0.000 1.176 133 A CA 2.064 54.079 52.037 -0.036 0.000 0.631 133 A CB -1.535 17.445 19.000 -0.032 0.000 0.814 133 A HN 1.574 nan 8.150 nan 0.000 0.446 134 A N -0.765 122.052 122.820 -0.006 0.000 1.930 134 A HA 0.046 4.366 4.320 0.000 0.000 0.217 134 A C 2.105 179.703 177.584 0.023 0.000 1.175 134 A CA 1.601 53.644 52.037 0.011 0.000 0.627 134 A CB -0.510 18.510 19.000 0.033 0.000 0.815 134 A HN 0.643 nan 8.150 nan 0.000 0.443 135 L N -0.069 121.199 121.223 0.075 0.000 2.056 135 L HA -0.068 4.273 4.340 0.000 0.000 0.207 135 L C 2.249 179.075 176.870 -0.072 0.000 1.078 135 L CA 2.486 57.384 54.840 0.097 0.000 0.749 135 L CB -0.513 41.708 42.059 0.269 0.000 0.901 135 L HN 0.423 nan 8.230 nan 0.000 0.433 136 K N -0.710 119.513 120.400 -0.296 0.000 2.057 136 K HA -0.156 4.165 4.320 0.000 0.000 0.207 136 K C 1.969 178.367 176.600 -0.337 0.000 1.049 136 K CA 1.290 57.131 56.287 -0.744 0.000 0.931 136 K CB -0.205 31.813 32.500 -0.803 0.000 0.714 136 K HN 0.449 nan 8.250 nan 0.000 0.440 137 A N 0.865 123.579 122.820 -0.177 0.000 1.930 137 A HA -0.074 4.247 4.320 0.000 0.000 0.217 137 A C 2.252 179.798 177.584 -0.064 0.000 1.175 137 A CA 1.728 53.705 52.037 -0.099 0.000 0.627 137 A CB -0.608 18.358 19.000 -0.057 0.000 0.815 137 A HN 0.470 nan 8.150 nan 0.000 0.443 138 A N 0.015 122.810 122.820 -0.043 0.000 1.873 138 A HA 0.023 4.343 4.320 0.000 0.000 0.215 138 A C 2.342 179.923 177.584 -0.004 0.000 1.186 138 A CA 2.089 54.123 52.037 -0.004 0.000 0.616 138 A CB -1.247 17.769 19.000 0.027 0.000 0.823 138 A HN 1.125 nan 8.150 nan 0.000 0.442 139 V N -1.587 118.316 119.914 -0.018 0.000 2.427 139 V HA -0.201 3.919 4.120 0.000 0.000 0.248 139 V C 1.746 177.834 176.094 -0.011 0.000 1.051 139 V CA 2.500 64.804 62.300 0.008 0.000 1.048 139 V CB -1.011 30.848 31.823 0.061 0.000 0.666 139 V HN 0.369 nan 8.190 nan 0.000 0.456 140 D N 0.565 120.932 120.400 -0.055 0.000 2.144 140 D HA -0.126 4.514 4.640 0.000 0.000 0.200 140 D C 2.123 178.410 176.300 -0.021 0.000 0.978 140 D CA 1.848 55.824 54.000 -0.041 0.000 0.833 140 D CB -0.280 40.478 40.800 -0.070 0.000 0.961 140 D HN 0.595 nan 8.370 nan 0.000 0.470 141 K N 0.577 120.964 120.400 -0.021 0.000 2.057 141 K HA -0.093 4.228 4.320 0.000 0.000 0.207 141 K C 1.971 178.569 176.600 -0.003 0.000 1.049 141 K CA 1.197 57.477 56.287 -0.011 0.000 0.931 141 K CB -0.010 32.484 32.500 -0.010 0.000 0.714 141 K HN 0.029 nan 8.250 nan 0.000 0.440 142 A N 0.674 123.497 122.820 0.005 0.000 1.877 142 A HA -0.116 4.204 4.320 0.000 0.000 0.216 142 A C 2.232 179.824 177.584 0.012 0.000 1.186 142 A CA 1.703 53.747 52.037 0.012 0.000 0.620 142 A CB -0.668 18.349 19.000 0.028 0.000 0.822 142 A HN 0.174 nan 8.150 nan 0.000 0.443 143 V N -0.132 119.790 119.914 0.015 0.000 2.358 143 V HA -0.221 3.899 4.120 0.000 0.000 0.246 143 V C 3.030 179.129 176.094 0.009 0.000 1.047 143 V CA 1.822 64.132 62.300 0.016 0.000 1.035 143 V CB -1.225 30.610 31.823 0.021 0.000 0.658 143 V HN 0.612 nan 8.190 nan 0.000 0.452 144 A N -0.376 122.446 122.820 0.003 0.000 1.978 144 A HA -0.183 4.137 4.320 0.000 0.000 0.220 144 A C 2.314 179.897 177.584 -0.001 0.000 1.170 144 A CA 2.093 54.130 52.037 -0.001 0.000 0.636 144 A CB -0.499 18.498 19.000 -0.005 0.000 0.810 144 A HN 0.523 nan 8.150 nan 0.000 0.448 145 S N -1.775 113.923 115.700 -0.002 0.000 2.603 145 S HA 0.358 4.828 4.470 0.000 0.000 0.220 145 S C 1.346 175.945 174.600 -0.002 0.000 0.967 145 S CA 0.824 59.020 58.200 -0.006 0.000 0.920 145 S CB 0.135 63.327 63.200 -0.014 0.000 0.773 145 S HN 1.575 nan 8.310 nan 0.000 0.529 146 G N 0.665 109.469 108.800 0.007 0.000 2.184 146 G HA2 -0.214 3.746 3.960 0.000 0.000 0.206 146 G HA3 -0.214 3.746 3.960 0.000 0.000 0.206 146 G C 0.037 174.951 174.900 0.022 0.000 0.995 146 G CA -0.217 44.892 45.100 0.015 0.000 0.651 146 G HN 0.372 nan 8.290 nan 0.000 0.511 147 V N 1.447 121.373 119.914 0.020 0.000 2.583 147 V HA 0.488 4.608 4.120 0.000 0.000 0.287 147 V C 1.108 177.225 176.094 0.039 0.000 1.051 147 V CA -0.638 61.679 62.300 0.028 0.000 1.010 147 V CB 1.785 33.623 31.823 0.025 0.000 0.988 147 V HN 0.222 nan 8.190 nan 0.000 0.478 148 V N 5.912 125.854 119.914 0.048 0.000 2.455 148 V HA 0.201 4.321 4.120 0.000 0.000 0.273 148 V C 0.101 176.229 176.094 0.056 0.000 1.045 148 V CA -0.106 62.225 62.300 0.053 0.000 0.976 148 V CB 1.316 33.175 31.823 0.061 0.000 0.993 148 V HN 0.619 nan 8.190 nan 0.000 0.475 149 V N 6.487 126.435 119.914 0.056 0.000 2.384 149 V HA 0.493 4.613 4.120 0.000 0.000 0.287 149 V C -0.166 175.967 176.094 0.064 0.000 1.020 149 V CA -0.453 61.885 62.300 0.064 0.000 0.850 149 V CB 1.777 33.640 31.823 0.067 0.000 0.987 149 V HN 0.599 nan 8.190 nan 0.000 0.436 150 V N 3.746 123.700 119.914 0.067 0.000 2.604 150 V HA 0.961 5.081 4.120 0.000 0.000 0.305 150 V C 0.119 176.252 176.094 0.065 0.000 1.043 150 V CA -0.393 61.945 62.300 0.063 0.000 0.888 150 V CB 1.800 33.662 31.823 0.065 0.000 0.995 150 V HN 1.022 nan 8.190 nan 0.000 0.429 151 A N 2.847 125.701 122.820 0.057 0.000 2.556 151 A HA 0.954 5.274 4.320 0.000 0.000 0.294 151 A C -0.195 177.417 177.584 0.046 0.000 1.091 151 A CA -0.292 51.778 52.037 0.055 0.000 0.704 151 A CB 1.600 20.629 19.000 0.048 0.000 1.300 151 A HN 1.525 nan 8.150 nan 0.000 0.406 152 A N 0.246 123.099 122.820 0.054 0.000 2.498 152 A HA 0.512 4.832 4.320 0.000 0.000 0.239 152 A C 1.342 178.935 177.584 0.015 0.000 1.068 152 A CA 0.436 52.505 52.037 0.054 0.000 0.766 152 A CB -0.061 18.983 19.000 0.075 0.000 1.003 152 A HN 2.172 nan 8.150 nan 0.000 0.497 153 A N 1.878 124.702 122.820 0.006 0.000 2.014 153 A HA 0.463 4.783 4.320 0.000 0.000 0.218 153 A C 1.449 179.004 177.584 -0.048 0.000 1.163 153 A CA 1.597 53.609 52.037 -0.042 0.000 0.652 153 A CB -0.824 18.142 19.000 -0.057 0.000 0.808 153 A HN 2.831 nan 8.150 nan 0.000 0.449 154 G N -1.635 107.165 108.800 0.000 0.000 2.459 154 G HA2 0.051 4.011 3.960 0.000 0.000 0.685 154 G HA3 0.051 4.011 3.960 0.000 0.000 0.685 154 G C -0.852 174.087 174.900 0.065 0.000 1.303 154 G CA -0.251 44.853 45.100 0.006 0.000 0.907 154 G HN 0.195 nan 8.290 nan 0.000 0.632 155 N N 0.379 119.118 118.700 0.066 0.000 2.467 155 N HA 0.214 4.954 4.740 0.000 0.000 0.278 155 N C 0.767 176.343 175.510 0.109 0.000 1.306 155 N CA -0.259 52.879 53.050 0.147 0.000 0.905 155 N CB 1.075 39.566 38.487 0.006 0.000 1.236 155 N HN 0.529 nan 8.380 nan 0.000 0.509 156 E N 0.022 120.261 120.200 0.064 0.000 2.479 156 E HA 0.153 4.503 4.350 0.000 0.000 0.193 156 E C 1.368 177.998 176.600 0.050 0.000 1.049 156 E CA -0.092 56.332 56.400 0.039 0.000 0.870 156 E CB 0.199 29.903 29.700 0.006 0.000 0.944 156 E HN 0.432 nan 8.360 nan 0.000 0.492 157 G N 1.663 110.501 108.800 0.063 0.000 2.564 157 G HA2 -0.330 3.630 3.960 0.000 0.000 0.273 157 G HA3 -0.330 3.630 3.960 0.000 0.000 0.273 157 G C 0.365 175.293 174.900 0.046 0.000 1.242 157 G CA 0.571 45.702 45.100 0.052 0.000 0.951 157 G HN 0.354 nan 8.290 nan 0.000 0.564 158 T N -3.186 111.417 114.554 0.082 0.000 2.927 158 T HA 0.668 5.018 4.350 0.000 0.000 0.281 158 T C 0.305 175.065 174.700 0.100 0.000 0.998 158 T CA 0.597 62.774 62.100 0.128 0.000 1.019 158 T CB 1.979 70.977 68.868 0.216 0.000 1.061 158 T HN 1.959 nan 8.240 nan 0.000 0.518 159 S N 0.652 116.422 115.700 0.116 0.000 2.605 159 S HA 0.536 5.006 4.470 0.000 0.000 0.142 159 S C 0.814 175.470 174.600 0.092 0.000 1.452 159 S CA 0.288 58.538 58.200 0.084 0.000 1.240 159 S CB -0.912 62.323 63.200 0.059 0.000 1.538 159 S HN 1.800 nan 8.310 nan 0.000 0.394 160 G N 2.887 111.742 108.800 0.092 0.000 2.596 160 G HA2 -0.311 3.649 3.960 0.000 0.000 0.304 160 G HA3 -0.311 3.649 3.960 0.000 0.000 0.304 160 G C 0.814 175.736 174.900 0.037 0.000 1.189 160 G CA 0.562 45.697 45.100 0.058 0.000 0.986 160 G HN 1.222 nan 8.290 nan 0.000 0.548 161 S N 0.758 116.451 115.700 -0.011 0.000 2.556 161 S HA 0.478 4.948 4.470 0.000 0.000 0.216 161 S C 0.835 175.493 174.600 0.096 0.000 0.970 161 S CA 0.726 58.864 58.200 -0.103 0.000 0.912 161 S CB 0.503 63.624 63.200 -0.132 0.000 0.790 161 S HN 0.713 nan 8.310 nan 0.000 0.504 162 S N 2.389 118.178 115.700 0.148 0.000 2.565 162 S HA 0.296 4.766 4.470 0.000 0.000 0.276 162 S C 0.353 175.060 174.600 0.179 0.000 1.326 162 S CA -0.410 57.872 58.200 0.137 0.000 1.045 162 S CB 1.177 64.421 63.200 0.073 0.000 0.918 162 S HN 0.391 nan 8.310 nan 0.000 0.505 163 S N 1.546 117.295 115.700 0.081 0.000 2.549 163 S HA 0.175 4.645 4.470 0.000 0.000 0.283 163 S C 1.026 175.571 174.600 -0.091 0.000 1.320 163 S CA -0.042 58.108 58.200 -0.083 0.000 1.058 163 S CB 0.210 63.341 63.200 -0.114 0.000 0.882 163 S HN 0.865 nan 8.310 nan 0.000 0.498 164 T N 1.343 115.808 114.554 -0.149 0.000 3.200 164 T HA 0.271 4.622 4.350 0.000 0.000 0.284 164 T C -0.001 174.613 174.700 -0.143 0.000 1.009 164 T CA -0.379 61.657 62.100 -0.107 0.000 0.907 164 T CB -0.297 68.533 68.868 -0.063 0.000 1.120 164 T HN 0.342 nan 8.240 nan 0.000 0.534 165 V N 2.395 122.185 119.914 -0.207 0.000 2.529 165 V HA 0.527 4.647 4.120 0.000 0.000 0.292 165 V C 1.400 177.320 176.094 -0.290 0.000 1.028 165 V CA -0.003 62.158 62.300 -0.231 0.000 1.074 165 V CB 0.369 32.033 31.823 -0.264 0.000 0.958 165 V HN 0.641 nan 8.190 nan 0.000 0.481 166 G N 3.442 112.102 108.800 -0.234 0.000 2.537 166 G HA2 0.487 4.447 3.960 0.000 0.000 0.297 166 G HA3 0.487 4.447 3.960 0.000 0.000 0.297 166 G C -1.223 173.447 174.900 -0.384 0.000 1.310 166 G CA -0.491 44.465 45.100 -0.240 0.000 1.027 166 G HN 0.527 nan 8.290 nan 0.000 0.505 167 Y N -0.180 120.029 120.300 -0.152 0.000 2.361 167 Y HA 0.348 4.898 4.550 0.000 0.000 0.332 167 Y C -1.099 174.727 175.900 -0.122 0.000 1.101 167 Y CA -1.920 56.041 58.100 -0.232 0.000 1.137 167 Y CB 2.459 40.779 38.460 -0.235 0.000 1.207 167 Y HN 0.314 nan 8.280 nan 0.000 0.463 168 P HA 0.028 nan 4.420 nan 0.000 0.249 168 P C 1.226 178.536 177.300 0.016 0.000 1.229 168 P CA 0.759 63.948 63.100 0.149 0.000 0.788 168 P CB 0.248 32.112 31.700 0.273 0.000 1.072 169 G N 1.528 110.286 108.800 -0.071 0.000 2.475 169 G HA2 -0.283 3.678 3.960 0.000 0.000 0.220 169 G HA3 -0.283 3.678 3.960 0.000 0.000 0.220 169 G C 1.653 176.448 174.900 -0.176 0.000 1.125 169 G CA 0.613 45.659 45.100 -0.090 0.000 0.755 169 G HN 0.312 nan 8.290 nan 0.000 0.565 170 K N -0.722 119.428 120.400 -0.418 0.000 2.365 170 K HA 0.010 4.330 4.320 0.000 0.000 0.199 170 K C -0.090 176.335 176.600 -0.292 0.000 1.045 170 K CA -0.251 55.732 56.287 -0.507 0.000 0.962 170 K CB -0.116 31.769 32.500 -1.025 0.000 0.759 170 K HN 0.304 nan 8.250 nan 0.000 0.469 171 Y N 1.212 121.515 120.300 0.004 0.000 2.511 171 Y HA 0.042 4.592 4.550 0.000 0.000 0.332 171 Y C -1.570 174.347 175.900 0.030 0.000 1.177 171 Y CA -2.369 55.776 58.100 0.075 0.000 1.422 171 Y CB 0.256 38.789 38.460 0.120 0.000 1.271 171 Y HN 0.070 nan 8.280 nan 0.000 0.550 172 P HA -0.207 nan 4.420 nan 0.000 0.217 172 P C 1.333 178.689 177.300 0.094 0.000 1.148 172 P CA 2.225 65.390 63.100 0.109 0.000 0.828 172 P CB 0.154 31.909 31.700 0.092 0.000 0.783 173 S N -2.286 113.482 115.700 0.114 0.000 2.522 173 S HA 0.026 4.497 4.470 0.000 0.000 0.227 173 S C 0.773 175.421 174.600 0.080 0.000 0.986 173 S CA 0.128 58.373 58.200 0.076 0.000 0.929 173 S CB -0.830 62.401 63.200 0.052 0.000 0.769 173 S HN -0.119 nan 8.310 nan 0.000 0.529 174 V N 2.134 122.113 119.914 0.109 0.000 2.483 174 V HA 0.428 4.548 4.120 0.000 0.000 0.295 174 V C -0.057 176.072 176.094 0.059 0.000 1.035 174 V CA -0.968 61.388 62.300 0.094 0.000 0.896 174 V CB 1.510 33.413 31.823 0.133 0.000 0.986 174 V HN 0.378 nan 8.190 nan 0.000 0.447 175 I N 4.213 124.812 120.570 0.048 0.000 2.363 175 I HA 0.392 4.562 4.170 0.000 0.000 0.292 175 I C 0.735 176.867 176.117 0.025 0.000 1.075 175 I CA 0.206 61.527 61.300 0.034 0.000 1.333 175 I CB 0.882 38.904 38.000 0.038 0.000 1.415 175 I HN 0.705 nan 8.210 nan 0.000 0.502 176 A N 7.106 129.928 122.820 0.003 0.000 2.289 176 A HA 0.641 4.961 4.320 0.000 0.000 0.298 176 A C -0.335 177.244 177.584 -0.008 0.000 1.208 176 A CA -0.386 51.642 52.037 -0.015 0.000 0.845 176 A CB 0.611 19.573 19.000 -0.062 0.000 1.125 176 A HN 0.476 nan 8.150 nan 0.000 0.517 177 V N 3.020 122.939 119.914 0.009 0.000 2.409 177 V HA 0.624 4.744 4.120 0.000 0.000 0.291 177 V C 0.918 177.025 176.094 0.022 0.000 1.020 177 V CA -0.097 62.218 62.300 0.025 0.000 0.848 177 V CB 1.347 33.203 31.823 0.054 0.000 0.990 177 V HN 1.120 nan 8.190 nan 0.000 0.430 178 G N 2.879 111.682 108.800 0.004 0.000 2.511 178 G HA2 0.711 4.672 3.960 0.000 0.000 0.316 178 G HA3 0.711 4.672 3.960 0.000 0.000 0.316 178 G C -0.492 174.414 174.900 0.010 0.000 1.210 178 G CA -0.314 44.780 45.100 -0.010 0.000 0.969 178 G HN 1.065 nan 8.290 nan 0.000 0.492 179 A N -0.485 122.327 122.820 -0.014 0.000 2.318 179 A HA 0.715 5.035 4.320 0.000 0.000 0.324 179 A C 0.053 177.597 177.584 -0.067 0.000 1.170 179 A CA -0.447 51.591 52.037 0.002 0.000 0.810 179 A CB 1.124 20.178 19.000 0.089 0.000 1.198 179 A HN 1.761 nan 8.150 nan 0.000 0.484 180 V N 0.226 120.141 119.914 0.002 0.000 3.103 180 V HA 0.843 4.963 4.120 0.000 0.000 0.318 180 V C -0.313 175.826 176.094 0.074 0.000 1.114 180 V CA -0.734 61.584 62.300 0.030 0.000 1.020 180 V CB 1.702 33.585 31.823 0.100 0.000 1.085 180 V HN 0.921 nan 8.190 nan 0.000 0.446 181 D N 0.496 120.940 120.400 0.074 0.000 2.567 181 D HA 0.315 4.955 4.640 0.000 0.000 0.275 181 D C 1.294 177.651 176.300 0.094 0.000 1.195 181 D CA 0.127 54.189 54.000 0.103 0.000 1.087 181 D CB 0.649 41.466 40.800 0.028 0.000 1.165 181 D HN 0.750 nan 8.370 nan 0.000 0.609 182 S N -1.493 114.153 115.700 -0.090 0.000 2.515 182 S HA -0.113 4.358 4.470 0.000 0.000 0.231 182 S C 1.459 176.017 174.600 -0.070 0.000 0.987 182 S CA 0.775 58.858 58.200 -0.195 0.000 0.936 182 S CB -0.878 61.885 63.200 -0.727 0.000 0.766 182 S HN 0.539 nan 8.310 nan 0.000 0.528 183 S N 1.028 116.702 115.700 -0.043 0.000 2.577 183 S HA 0.242 4.713 4.470 0.000 0.000 0.219 183 S C 0.438 175.044 174.600 0.010 0.000 0.962 183 S CA -0.150 58.039 58.200 -0.019 0.000 0.921 183 S CB -0.554 62.631 63.200 -0.026 0.000 0.789 183 S HN 0.397 nan 8.310 nan 0.000 0.497 184 N N 0.926 119.650 118.700 0.040 0.000 2.800 184 N HA -0.122 4.618 4.740 0.000 0.000 0.250 184 N C -0.915 174.666 175.510 0.119 0.000 1.078 184 N CA 0.943 54.033 53.050 0.067 0.000 0.804 184 N CB -1.266 37.236 38.487 0.024 0.000 1.135 184 N HN 0.567 nan 8.380 nan 0.000 0.565 185 Q N 0.638 120.499 119.800 0.102 0.000 2.261 185 Q HA 0.171 4.511 4.340 0.000 0.000 0.252 185 Q C 0.757 176.833 176.000 0.126 0.000 0.915 185 Q CA -0.316 55.578 55.803 0.151 0.000 0.915 185 Q CB 1.349 30.122 28.738 0.060 0.000 1.204 185 Q HN 0.260 nan 8.270 nan 0.000 0.421 186 R N 1.188 121.761 120.500 0.122 0.000 2.538 186 R HA 0.155 4.495 4.340 0.000 0.000 0.282 186 R C -0.489 175.681 176.300 -0.217 0.000 1.009 186 R CA 0.012 55.997 56.100 -0.192 0.000 1.063 186 R CB 0.382 30.332 30.300 -0.583 0.000 0.945 186 R HN 0.654 nan 8.270 nan 0.000 0.414 187 A N 3.354 125.972 122.820 -0.336 0.000 2.498 187 A HA 0.049 4.369 4.320 0.000 0.000 0.239 187 A C 1.382 178.633 177.584 -0.556 0.000 1.068 187 A CA 0.349 52.056 52.037 -0.551 0.000 0.766 187 A CB 0.414 18.741 19.000 -1.121 0.000 1.003 187 A HN 1.009 nan 8.150 nan 0.000 0.497 188 S N 1.699 117.180 115.700 -0.365 0.000 2.419 188 S HA -0.199 4.271 4.470 0.000 0.000 0.233 188 S C 1.267 175.787 174.600 -0.134 0.000 1.016 188 S CA 1.716 59.806 58.200 -0.183 0.000 0.974 188 S CB -0.752 62.414 63.200 -0.056 0.000 0.786 188 S HN 1.142 nan 8.310 nan 0.000 0.492 189 F N 1.880 121.827 119.950 -0.006 0.000 2.710 189 F HA 0.443 4.970 4.527 0.000 0.000 0.298 189 F C 0.987 176.775 175.800 -0.020 0.000 1.137 189 F CA -0.444 57.551 58.000 -0.009 0.000 1.444 189 F CB -1.068 37.928 39.000 -0.007 0.000 1.111 189 F HN 0.118 nan 8.300 nan 0.000 0.580 190 S N 1.391 116.940 115.700 -0.250 0.000 2.516 190 S HA 0.168 4.639 4.470 0.000 0.000 0.282 190 S C 0.526 175.095 174.600 -0.052 0.000 1.286 190 S CA -0.456 57.686 58.200 -0.097 0.000 1.066 190 S CB -0.082 62.964 63.200 -0.256 0.000 0.884 190 S HN 0.375 nan 8.310 nan 0.000 0.491 191 S N 2.754 118.442 115.700 -0.018 0.000 2.569 191 S HA 0.335 4.805 4.470 0.000 0.000 0.274 191 S C 0.099 174.589 174.600 -0.183 0.000 1.353 191 S CA -0.187 57.963 58.200 -0.084 0.000 1.023 191 S CB 0.625 63.774 63.200 -0.085 0.000 0.876 191 S HN 0.888 nan 8.310 nan 0.000 0.540 192 V N -1.206 118.536 119.914 -0.285 0.000 3.102 192 V HA 1.096 5.216 4.120 0.000 0.000 0.312 192 V C 0.055 175.658 176.094 -0.819 0.000 1.135 192 V CA -0.076 61.886 62.300 -0.564 0.000 1.022 192 V CB 1.297 32.742 31.823 -0.630 0.000 1.056 192 V HN 1.314 nan 8.190 nan 0.000 0.436 193 G N 1.392 109.418 108.800 -1.289 0.000 2.339 193 G HA2 0.288 4.248 3.960 0.000 0.000 0.381 193 G HA3 0.288 4.248 3.960 0.000 0.000 0.381 193 G C -2.735 171.842 174.900 -0.537 0.000 1.400 193 G CA 0.049 44.538 45.100 -1.019 0.000 1.002 193 G HN 0.678 nan 8.290 nan 0.000 0.633 194 P HA 0.026 nan 4.420 nan 0.000 0.226 194 P C 0.899 178.138 177.300 -0.103 0.000 1.153 194 P CA 1.190 64.237 63.100 -0.087 0.000 0.777 194 P CB 0.251 31.952 31.700 0.002 0.000 0.794 195 E N -0.571 119.542 120.200 -0.146 0.000 2.481 195 E HA 0.029 4.379 4.350 0.000 0.000 0.195 195 E C 0.681 177.206 176.600 -0.125 0.000 1.047 195 E CA -0.170 56.156 56.400 -0.123 0.000 0.867 195 E CB -0.603 29.003 29.700 -0.157 0.000 0.858 195 E HN 0.136 nan 8.360 nan 0.000 0.513 196 L N 1.274 122.400 121.223 -0.162 0.000 2.513 196 L HA 0.021 4.361 4.340 0.000 0.000 0.272 196 L C 0.622 177.452 176.870 -0.067 0.000 1.187 196 L CA 0.581 55.343 54.840 -0.131 0.000 0.895 196 L CB 0.776 42.723 42.059 -0.187 0.000 1.147 196 L HN -0.129 nan 8.230 nan 0.000 0.483 197 D N 3.055 123.434 120.400 -0.035 0.000 2.735 197 D HA 0.123 4.763 4.640 0.000 0.000 0.267 197 D C 0.021 176.333 176.300 0.020 0.000 1.081 197 D CA 1.331 55.329 54.000 -0.004 0.000 0.980 197 D CB 0.533 41.335 40.800 0.004 0.000 1.129 197 D HN 0.355 nan 8.370 nan 0.000 0.459 198 V N -2.092 117.836 119.914 0.024 0.000 3.160 198 V HA 0.668 4.788 4.120 0.000 0.000 0.310 198 V C -0.652 175.468 176.094 0.043 0.000 1.181 198 V CA -1.030 61.297 62.300 0.045 0.000 1.047 198 V CB 2.154 34.006 31.823 0.049 0.000 1.068 198 V HN -0.076 nan 8.190 nan 0.000 0.441 199 M N 1.507 121.143 119.600 0.061 0.000 2.664 199 M HA 0.961 5.441 4.480 0.000 0.000 0.314 199 M C -0.133 176.189 176.300 0.037 0.000 1.200 199 M CA -0.382 54.951 55.300 0.054 0.000 0.916 199 M CB 1.690 34.349 32.600 0.098 0.000 1.717 199 M HN 1.328 nan 8.290 nan 0.000 0.470 200 A N 1.753 124.581 122.820 0.012 0.000 2.602 200 A HA 0.904 5.224 4.320 0.000 0.000 0.290 200 A C -2.892 174.616 177.584 -0.127 0.000 1.114 200 A CA -1.405 50.593 52.037 -0.066 0.000 0.683 200 A CB 1.232 20.208 19.000 -0.040 0.000 1.281 200 A HN 0.507 nan 8.150 nan 0.000 0.416 201 P HA 0.326 nan 4.420 nan 0.000 0.267 201 P C 0.546 177.780 177.300 -0.110 0.000 1.205 201 P CA 0.774 63.730 63.100 -0.242 0.000 0.765 201 P CB 0.823 32.208 31.700 -0.525 0.000 0.828 202 G N 1.811 110.672 108.800 0.101 0.000 4.385 202 G HA2 0.285 4.245 3.960 0.000 0.000 0.283 202 G HA3 0.285 4.245 3.960 0.000 0.000 0.283 202 G C -0.723 174.367 174.900 0.316 0.000 1.020 202 G CA 0.044 45.276 45.100 0.219 0.000 0.790 202 G HN 0.386 nan 8.290 nan 0.000 0.420 203 V N 0.702 120.801 119.914 0.308 0.000 2.444 203 V HA 0.613 4.733 4.120 0.000 0.000 0.294 203 V C 0.841 177.149 176.094 0.356 0.000 1.022 203 V CA -0.138 62.354 62.300 0.319 0.000 0.850 203 V CB 1.364 33.329 31.823 0.236 0.000 0.992 203 V HN 0.496 nan 8.190 nan 0.000 0.426 204 S N 4.740 120.617 115.700 0.295 0.000 3.628 204 S HA -0.133 4.337 4.470 0.000 0.000 0.373 204 S C -0.132 174.680 174.600 0.353 0.000 0.968 204 S CA -0.016 58.359 58.200 0.291 0.000 1.215 204 S CB -0.951 62.396 63.200 0.245 0.000 0.912 204 S HN 0.488 nan 8.310 nan 0.000 0.495 205 I N 3.104 123.860 120.570 0.310 0.000 2.301 205 I HA 0.278 4.448 4.170 0.000 0.000 0.292 205 I C 0.918 177.202 176.117 0.279 0.000 1.046 205 I CA -0.132 61.321 61.300 0.256 0.000 1.282 205 I CB 1.010 39.183 38.000 0.288 0.000 1.409 205 I HN 0.425 nan 8.210 nan 0.000 0.484 206 Q N 4.041 123.942 119.800 0.169 0.000 2.313 206 Q HA 0.364 4.704 4.340 0.000 0.000 0.266 206 Q C -0.006 175.954 176.000 -0.066 0.000 0.989 206 Q CA 0.216 56.087 55.803 0.114 0.000 0.890 206 Q CB 1.985 30.773 28.738 0.082 0.000 1.200 206 Q HN 0.724 nan 8.270 nan 0.000 0.396 207 S N 0.361 115.929 115.700 -0.219 0.000 2.727 207 S HA 0.452 4.922 4.470 0.000 0.000 0.278 207 S C -1.104 173.327 174.600 -0.282 0.000 1.186 207 S CA -0.533 57.381 58.200 -0.476 0.000 0.836 207 S CB 1.008 63.501 63.200 -1.180 0.000 1.186 207 S HN 0.628 nan 8.310 nan 0.000 0.499 208 T N 1.449 115.792 114.554 -0.352 0.000 2.919 208 T HA 0.586 4.936 4.350 0.000 0.000 0.302 208 T C -0.176 174.316 174.700 -0.347 0.000 1.031 208 T CA -0.256 61.559 62.100 -0.475 0.000 1.127 208 T CB -0.189 68.213 68.868 -0.777 0.000 0.952 208 T HN 0.454 nan 8.240 nan 0.000 0.540 209 L N 3.101 124.183 121.223 -0.235 0.000 2.354 209 L HA 0.529 4.869 4.340 0.000 0.000 0.264 209 L C -2.465 174.406 176.870 0.002 0.000 1.008 209 L CA -3.109 51.672 54.840 -0.099 0.000 0.819 209 L CB 2.535 44.549 42.059 -0.074 0.000 1.339 209 L HN 0.405 nan 8.230 nan 0.000 0.420 210 P HA 0.091 nan 4.420 nan 0.000 0.268 210 P C 0.303 177.594 177.300 -0.014 0.000 1.208 210 P CA 0.425 63.544 63.100 0.033 0.000 0.777 210 P CB 0.524 32.242 31.700 0.030 0.000 0.875 211 G N 2.080 110.852 108.800 -0.047 0.000 2.256 211 G HA2 -0.304 3.656 3.960 0.000 0.000 0.272 211 G HA3 -0.304 3.656 3.960 0.000 0.000 0.272 211 G C 0.417 175.208 174.900 -0.182 0.000 1.076 211 G CA 0.215 45.260 45.100 -0.091 0.000 0.882 211 G HN 0.784 nan 8.290 nan 0.000 0.497 212 N N -1.619 116.861 118.700 -0.367 0.000 2.738 212 N HA -0.180 4.560 4.740 0.000 0.000 0.249 212 N C 0.402 175.650 175.510 -0.436 0.000 1.047 212 N CA 1.934 54.579 53.050 -0.675 0.000 0.707 212 N CB -0.389 37.844 38.487 -0.422 0.000 0.937 212 N HN 0.793 nan 8.380 nan 0.000 0.545 213 K N 0.345 120.537 120.400 -0.346 0.000 2.346 213 K HA 0.583 4.903 4.320 0.000 0.000 0.238 213 K C -0.558 175.748 176.600 -0.490 0.000 1.039 213 K CA -0.359 55.780 56.287 -0.247 0.000 0.861 213 K CB 0.928 33.382 32.500 -0.077 0.000 1.278 213 K HN 0.163 nan 8.250 nan 0.000 0.460 214 Y N -1.581 118.762 120.300 0.072 0.000 2.553 214 Y HA 0.636 5.186 4.550 0.000 0.000 0.347 214 Y C 0.369 176.284 175.900 0.026 0.000 1.019 214 Y CA -0.843 57.275 58.100 0.030 0.000 1.032 214 Y CB 2.909 41.383 38.460 0.023 0.000 1.284 214 Y HN 0.735 nan 8.280 nan 0.000 0.466 215 G N -0.051 108.844 108.800 0.159 0.000 2.547 215 G HA2 0.577 4.537 3.960 0.000 0.000 0.291 215 G HA3 0.577 4.537 3.960 0.000 0.000 0.291 215 G C -2.046 172.969 174.900 0.192 0.000 1.471 215 G CA -0.606 44.583 45.100 0.148 0.000 0.798 215 G HN 0.760 nan 8.290 nan 0.000 0.504 216 A N 0.419 123.379 122.820 0.234 0.000 2.252 216 A HA 0.740 5.061 4.320 0.000 0.000 0.309 216 A C -1.126 176.684 177.584 0.377 0.000 1.285 216 A CA -0.359 51.849 52.037 0.285 0.000 0.900 216 A CB 0.231 19.366 19.000 0.225 0.000 1.157 216 A HN 0.553 nan 8.150 nan 0.000 0.536 217 Y N 1.253 121.558 120.300 0.008 0.000 2.567 217 Y HA 0.479 5.029 4.550 0.000 0.000 0.333 217 Y C 0.293 176.177 175.900 -0.027 0.000 1.106 217 Y CA -1.992 56.007 58.100 -0.168 0.000 1.157 217 Y CB 1.860 39.943 38.460 -0.630 0.000 1.277 217 Y HN 0.662 nan 8.280 nan 0.000 0.490 218 N N 0.173 118.911 118.700 0.063 0.000 2.240 218 N HA 0.707 5.448 4.740 0.000 0.000 0.302 218 N C -0.598 174.854 175.510 -0.096 0.000 1.106 218 N CA -0.466 52.628 53.050 0.074 0.000 0.778 218 N CB 2.545 41.060 38.487 0.046 0.000 1.431 218 N HN 0.827 nan 8.380 nan 0.000 0.479 219 G N -0.880 107.943 108.800 0.038 0.000 2.350 219 G HA2 -0.019 3.941 3.960 0.000 0.000 0.305 219 G HA3 -0.019 3.941 3.960 0.000 0.000 0.305 219 G C 0.475 175.527 174.900 0.252 0.000 1.479 219 G CA -0.111 44.926 45.100 -0.105 0.000 0.949 219 G HN 0.424 nan 8.290 nan 0.000 0.651 220 T N -1.720 112.997 114.554 0.272 0.000 2.962 220 T HA -0.031 4.319 4.350 0.000 0.000 0.270 220 T C 2.353 177.152 174.700 0.164 0.000 1.088 220 T CA 2.267 64.499 62.100 0.220 0.000 1.127 220 T CB -0.142 68.827 68.868 0.168 0.000 0.883 220 T HN 0.550 nan 8.240 nan 0.000 0.493 221 S N 1.328 117.121 115.700 0.155 0.000 2.402 221 S HA -0.056 4.414 4.470 0.000 0.000 0.233 221 S C 1.796 176.489 174.600 0.155 0.000 1.030 221 S CA 1.556 59.868 58.200 0.186 0.000 1.003 221 S CB -0.416 62.983 63.200 0.331 0.000 0.813 221 S HN 0.397 nan 8.310 nan 0.000 0.477 222 M N 0.498 120.206 119.600 0.181 0.000 2.388 222 M HA 0.253 4.734 4.480 0.000 0.000 0.265 222 M C 2.087 178.563 176.300 0.293 0.000 1.088 222 M CA 0.693 56.128 55.300 0.225 0.000 1.134 222 M CB -0.655 32.103 32.600 0.263 0.000 1.384 222 M HN 0.286 nan 8.290 nan 0.000 0.447 223 A N -1.192 121.774 122.820 0.244 0.000 1.872 223 A HA -0.102 4.218 4.320 0.000 0.000 0.214 223 A C 2.334 180.050 177.584 0.219 0.000 1.187 223 A CA 1.835 54.007 52.037 0.225 0.000 0.614 223 A CB -1.122 17.958 19.000 0.133 0.000 0.826 223 A HN 0.408 nan 8.150 nan 0.000 0.442 224 S N 0.167 115.961 115.700 0.156 0.000 2.368 224 S HA -0.125 4.345 4.470 0.000 0.000 0.226 224 S C -0.085 174.579 174.600 0.107 0.000 1.044 224 S CA 1.934 60.203 58.200 0.117 0.000 1.062 224 S CB -0.851 62.409 63.200 0.100 0.000 0.931 224 S HN 0.506 nan 8.310 nan 0.000 0.440 225 P HA -0.052 nan 4.420 nan 0.000 0.226 225 P C 0.483 177.766 177.300 -0.027 0.000 1.153 225 P CA 1.241 64.347 63.100 0.010 0.000 0.777 225 P CB -0.302 31.370 31.700 -0.046 0.000 0.794 226 H N -0.415 118.665 119.070 0.017 0.000 2.353 226 H HA -0.070 4.486 4.556 0.000 0.000 0.300 226 H C 2.021 177.359 175.328 0.018 0.000 1.090 226 H CA 1.409 57.461 56.048 0.007 0.000 1.327 226 H CB -0.855 28.905 29.762 -0.003 0.000 1.383 226 H HN -0.093 nan 8.280 nan 0.000 0.508 227 V N 0.376 120.381 119.914 0.151 0.000 2.379 227 V HA -0.193 3.927 4.120 0.000 0.000 0.245 227 V C 2.534 178.673 176.094 0.074 0.000 1.044 227 V CA 1.458 63.816 62.300 0.097 0.000 1.036 227 V CB -0.900 30.973 31.823 0.085 0.000 0.664 227 V HN 0.564 nan 8.190 nan 0.000 0.453 228 A N 0.757 123.617 122.820 0.068 0.000 1.902 228 A HA -0.093 4.228 4.320 0.000 0.000 0.217 228 A C 2.423 180.038 177.584 0.052 0.000 1.181 228 A CA 1.965 54.038 52.037 0.059 0.000 0.623 228 A CB -1.261 17.773 19.000 0.056 0.000 0.818 228 A HN 0.516 nan 8.150 nan 0.000 0.443 229 G N -0.541 108.281 108.800 0.035 0.000 2.422 229 G HA2 -0.004 3.957 3.960 0.000 0.000 0.218 229 G HA3 -0.004 3.957 3.960 0.000 0.000 0.218 229 G C 1.726 176.657 174.900 0.052 0.000 1.146 229 G CA 1.460 46.579 45.100 0.032 0.000 0.769 229 G HN 0.806 nan 8.290 nan 0.000 0.547 230 A N 1.186 124.041 122.820 0.058 0.000 1.902 230 A HA 0.265 4.585 4.320 0.000 0.000 0.217 230 A C 2.820 180.440 177.584 0.060 0.000 1.181 230 A CA 2.209 54.281 52.037 0.057 0.000 0.623 230 A CB -0.772 18.262 19.000 0.057 0.000 0.818 230 A HN 0.785 nan 8.150 nan 0.000 0.443 231 A N -0.098 122.761 122.820 0.065 0.000 1.902 231 A HA 0.135 4.455 4.320 0.000 0.000 0.217 231 A C 2.493 180.119 177.584 0.070 0.000 1.181 231 A CA 2.119 54.200 52.037 0.074 0.000 0.623 231 A CB -0.985 18.058 19.000 0.072 0.000 0.818 231 A HN 1.068 nan 8.150 nan 0.000 0.443 232 A N -0.308 122.551 122.820 0.064 0.000 1.933 232 A HA -0.021 4.300 4.320 0.000 0.000 0.218 232 A C 2.168 179.783 177.584 0.052 0.000 1.175 232 A CA 1.433 53.506 52.037 0.060 0.000 0.628 232 A CB -0.564 18.474 19.000 0.062 0.000 0.814 232 A HN 0.479 nan 8.150 nan 0.000 0.444 233 L N -0.677 120.581 121.223 0.058 0.000 2.017 233 L HA -0.199 4.141 4.340 0.000 0.000 0.208 233 L C 2.516 179.383 176.870 -0.006 0.000 1.073 233 L CA 1.444 56.319 54.840 0.058 0.000 0.745 233 L CB -0.571 41.532 42.059 0.072 0.000 0.894 233 L HN 0.375 nan 8.230 nan 0.000 0.432 234 I N -0.268 120.308 120.570 0.010 0.000 2.163 234 I HA -0.338 3.832 4.170 0.000 0.000 0.243 234 I C 2.447 178.519 176.117 -0.076 0.000 1.085 234 I CA 1.458 62.753 61.300 -0.007 0.000 1.347 234 I CB -0.257 37.812 38.000 0.115 0.000 1.044 234 I HN 0.211 nan 8.210 nan 0.000 0.408 235 L N 0.343 121.562 121.223 -0.007 0.000 2.131 235 L HA -0.199 4.141 4.340 0.000 0.000 0.210 235 L C 2.784 179.599 176.870 -0.091 0.000 1.092 235 L CA 1.586 56.415 54.840 -0.018 0.000 0.759 235 L CB -0.617 41.468 42.059 0.043 0.000 0.903 235 L HN 0.393 nan 8.230 nan 0.000 0.435 236 S N -0.421 115.231 115.700 -0.080 0.000 2.402 236 S HA -0.247 4.223 4.470 0.000 0.000 0.229 236 S C 1.998 176.421 174.600 -0.295 0.000 1.021 236 S CA 1.243 59.401 58.200 -0.070 0.000 0.974 236 S CB -0.195 63.042 63.200 0.061 0.000 0.800 236 S HN 0.407 nan 8.310 nan 0.000 0.484 237 K N 0.356 120.364 120.400 -0.653 0.000 2.211 237 K HA 0.029 4.350 4.320 0.000 0.000 0.201 237 K C 0.130 176.028 176.600 -1.169 0.000 1.052 237 K CA 0.615 56.077 56.287 -1.374 0.000 0.973 237 K CB 0.108 31.773 32.500 -1.391 0.000 0.766 237 K HN 0.495 nan 8.250 nan 0.000 0.466 238 H N 0.143 118.804 119.070 -0.682 0.000 2.348 238 H HA 0.185 4.741 4.556 0.000 0.000 0.232 238 H C -2.293 172.790 175.328 -0.408 0.000 1.419 238 H CA -1.776 53.801 56.048 -0.784 0.000 1.416 238 H CB 1.549 30.196 29.762 -1.858 0.000 1.510 238 H HN 0.140 nan 8.280 nan 0.000 0.507 239 P HA -0.129 nan 4.420 nan 0.000 0.225 239 P C 1.091 178.412 177.300 0.036 0.000 1.148 239 P CA 1.094 64.168 63.100 -0.043 0.000 0.779 239 P CB 0.280 31.958 31.700 -0.037 0.000 0.780 240 N N -2.637 116.103 118.700 0.067 0.000 2.238 240 N HA -0.025 4.715 4.740 0.000 0.000 0.222 240 N C -0.512 175.178 175.510 0.300 0.000 1.133 240 N CA -0.523 52.613 53.050 0.144 0.000 0.854 240 N CB -0.616 37.936 38.487 0.108 0.000 1.041 240 N HN -0.050 nan 8.380 nan 0.000 0.510 241 W N 2.477 123.807 121.300 0.049 0.000 2.216 241 W HA 0.287 4.947 4.660 0.000 0.000 0.326 241 W C 0.985 177.514 176.519 0.017 0.000 1.319 241 W CA -0.868 56.491 57.345 0.025 0.000 1.213 241 W CB 0.323 29.792 29.460 0.015 0.000 1.171 241 W HN -0.021 nan 8.180 nan 0.000 0.557 242 T N 0.207 114.865 114.554 0.174 0.000 2.828 242 T HA 0.021 4.372 4.350 0.000 0.000 0.290 242 T C 1.388 176.139 174.700 0.085 0.000 1.019 242 T CA -0.263 61.893 62.100 0.093 0.000 1.031 242 T CB 0.752 69.637 68.868 0.028 0.000 1.001 242 T HN 0.456 nan 8.240 nan 0.000 0.531 243 N N 1.205 119.942 118.700 0.062 0.000 2.094 243 N HA -0.179 4.561 4.740 0.000 0.000 0.191 243 N C 1.502 177.025 175.510 0.020 0.000 1.023 243 N CA 2.122 55.202 53.050 0.050 0.000 0.857 243 N CB -1.816 36.695 38.487 0.041 0.000 1.013 243 N HN 0.701 nan 8.380 nan 0.000 0.426 244 T N 0.439 114.991 114.554 -0.003 0.000 2.684 244 T HA -0.227 4.124 4.350 0.000 0.000 0.267 244 T C 1.820 176.475 174.700 -0.075 0.000 1.036 244 T CA 1.947 64.028 62.100 -0.032 0.000 1.148 244 T CB -0.349 68.496 68.868 -0.039 0.000 0.863 244 T HN 0.349 nan 8.240 nan 0.000 0.436 245 Q N 0.892 120.622 119.800 -0.118 0.000 2.119 245 Q HA -0.025 4.315 4.340 0.000 0.000 0.201 245 Q C 2.182 178.067 176.000 -0.192 0.000 0.972 245 Q CA 1.256 56.896 55.803 -0.271 0.000 0.847 245 Q CB -0.706 27.746 28.738 -0.477 0.000 0.903 245 Q HN 0.386 nan 8.270 nan 0.000 0.433 246 V N 0.747 120.667 119.914 0.011 0.000 2.343 246 V HA -0.230 3.890 4.120 0.000 0.000 0.247 246 V C 2.515 178.618 176.094 0.015 0.000 1.051 246 V CA 2.152 64.519 62.300 0.111 0.000 1.036 246 V CB -0.655 31.261 31.823 0.155 0.000 0.654 246 V HN 0.425 nan 8.190 nan 0.000 0.451 247 R N 0.913 121.410 120.500 -0.006 0.000 2.073 247 R HA -0.168 4.172 4.340 0.000 0.000 0.234 247 R C 2.592 178.860 176.300 -0.054 0.000 1.134 247 R CA 1.985 58.077 56.100 -0.014 0.000 0.952 247 R CB -0.404 29.895 30.300 -0.003 0.000 0.850 247 R HN 0.656 nan 8.270 nan 0.000 0.433 248 S N 0.123 115.769 115.700 -0.090 0.000 2.382 248 S HA -0.181 4.289 4.470 0.000 0.000 0.228 248 S C 2.120 176.591 174.600 -0.215 0.000 1.027 248 S CA 1.336 59.464 58.200 -0.120 0.000 0.991 248 S CB -0.505 62.623 63.200 -0.120 0.000 0.823 248 S HN 0.554 nan 8.310 nan 0.000 0.469 249 S N 2.541 118.060 115.700 -0.303 0.000 2.368 249 S HA -0.015 4.456 4.470 0.000 0.000 0.225 249 S C 1.913 176.303 174.600 -0.350 0.000 1.030 249 S CA 1.170 59.027 58.200 -0.571 0.000 0.999 249 S CB -0.949 62.033 63.200 -0.364 0.000 0.844 249 S HN 0.526 nan 8.310 nan 0.000 0.459 250 L N 1.102 122.235 121.223 -0.150 0.000 2.056 250 L HA -0.030 4.310 4.340 0.000 0.000 0.207 250 L C 2.977 179.819 176.870 -0.046 0.000 1.078 250 L CA 1.711 56.511 54.840 -0.067 0.000 0.749 250 L CB -0.526 41.527 42.059 -0.010 0.000 0.901 250 L HN 0.381 nan 8.230 nan 0.000 0.433 251 E N -0.028 120.146 120.200 -0.043 0.000 2.106 251 E HA -0.168 4.183 4.350 0.000 0.000 0.192 251 E C 1.546 178.173 176.600 0.044 0.000 0.984 251 E CA 1.123 57.535 56.400 0.020 0.000 0.806 251 E CB -0.097 29.613 29.700 0.016 0.000 0.750 251 E HN 0.567 nan 8.360 nan 0.000 0.458 252 N N -0.232 118.403 118.700 -0.108 0.000 2.398 252 N HA -0.037 4.703 4.740 0.000 0.000 0.188 252 N C 0.706 175.889 175.510 -0.544 0.000 1.122 252 N CA 0.910 53.807 53.050 -0.255 0.000 0.866 252 N CB 0.472 38.852 38.487 -0.180 0.000 0.970 252 N HN 0.097 nan 8.380 nan 0.000 0.462 253 T N -2.642 111.747 114.554 -0.276 0.000 3.170 253 T HA 0.055 4.405 4.350 0.000 0.000 0.288 253 T C 0.686 175.434 174.700 0.080 0.000 0.992 253 T CA -0.560 61.449 62.100 -0.152 0.000 0.909 253 T CB -0.228 68.579 68.868 -0.101 0.000 1.133 253 T HN -0.022 nan 8.240 nan 0.000 0.530 254 T N 0.919 115.606 114.554 0.222 0.000 2.855 254 T HA 0.274 4.624 4.350 0.000 0.000 0.314 254 T C 0.159 175.033 174.700 0.289 0.000 1.077 254 T CA -0.177 62.062 62.100 0.231 0.000 1.095 254 T CB 0.392 69.381 68.868 0.203 0.000 0.987 254 T HN 0.137 nan 8.240 nan 0.000 0.546 255 T N 3.499 118.145 114.554 0.153 0.000 2.723 255 T HA 0.227 4.577 4.350 0.000 0.000 0.297 255 T C 0.481 175.205 174.700 0.041 0.000 0.925 255 T CA -0.679 61.490 62.100 0.116 0.000 1.030 255 T CB 0.247 69.162 68.868 0.078 0.000 0.905 255 T HN 0.418 nan 8.240 nan 0.000 0.502 256 K N 4.027 124.418 120.400 -0.015 0.000 2.382 256 K HA 0.312 4.633 4.320 0.000 0.000 0.275 256 K C 0.261 176.796 176.600 -0.108 0.000 1.009 256 K CA -0.056 56.176 56.287 -0.091 0.000 0.970 256 K CB 1.055 33.458 32.500 -0.162 0.000 0.934 256 K HN 0.504 nan 8.250 nan 0.000 0.479 257 L N 0.462 121.584 121.223 -0.169 0.000 2.704 257 L HA 0.353 4.694 4.340 0.000 0.000 0.218 257 L C 1.420 178.027 176.870 -0.439 0.000 1.767 257 L CA -0.427 54.185 54.840 -0.379 0.000 2.905 257 L CB -0.374 41.339 42.059 -0.577 0.000 2.715 257 L HN 0.729 nan 8.230 nan 0.000 0.759 258 G N -0.980 107.337 108.800 -0.804 0.000 2.582 258 G HA2 0.091 4.051 3.960 0.000 0.000 0.232 258 G HA3 0.091 4.051 3.960 0.000 0.000 0.232 258 G C -1.126 173.833 174.900 0.098 0.000 1.458 258 G CA -0.271 44.672 45.100 -0.261 0.000 1.062 258 G HN 0.458 nan 8.290 nan 0.000 0.566 259 D N -1.206 119.349 120.400 0.259 0.000 2.525 259 D HA 0.111 4.751 4.640 0.000 0.000 0.235 259 D C 1.992 178.495 176.300 0.339 0.000 1.137 259 D CA 0.828 55.003 54.000 0.291 0.000 0.868 259 D CB 0.861 41.887 40.800 0.377 0.000 1.180 259 D HN 0.263 nan 8.370 nan 0.000 0.465 260 S N 3.124 118.948 115.700 0.207 0.000 2.440 260 S HA -0.241 4.229 4.470 0.000 0.000 0.238 260 S C 1.859 176.528 174.600 0.115 0.000 1.010 260 S CA 0.368 58.661 58.200 0.155 0.000 0.972 260 S CB -0.491 62.763 63.200 0.089 0.000 0.774 260 S HN 0.648 nan 8.310 nan 0.000 0.501 261 F N 1.309 121.223 119.950 -0.062 0.000 2.216 261 F HA 0.022 4.549 4.527 0.000 0.000 0.300 261 F C 1.577 177.138 175.800 -0.398 0.000 1.085 261 F CA 1.061 58.895 58.000 -0.277 0.000 1.326 261 F CB -0.104 38.627 39.000 -0.448 0.000 1.027 261 F HN 0.178 nan 8.300 nan 0.000 0.497 262 Y N -3.279 117.088 120.300 0.113 0.000 2.524 262 Y HA 0.103 4.653 4.550 0.000 0.000 0.270 262 Y C 0.851 176.539 175.900 -0.354 0.000 1.094 262 Y CA 0.473 58.499 58.100 -0.123 0.000 1.276 262 Y CB -0.185 38.233 38.460 -0.070 0.000 1.130 262 Y HN -0.012 nan 8.280 nan 0.000 0.536 263 Y N -0.805 119.566 120.300 0.118 0.000 2.563 263 Y HA 0.406 4.956 4.550 0.000 0.000 0.250 263 Y C 1.639 177.547 175.900 0.014 0.000 1.126 263 Y CA -0.241 57.893 58.100 0.057 0.000 1.231 263 Y CB 0.505 39.005 38.460 0.065 0.000 1.288 263 Y HN 0.107 nan 8.280 nan 0.000 0.537 264 G N 1.406 110.268 108.800 0.102 0.000 2.614 264 G HA2 -0.427 3.534 3.960 0.000 0.000 0.303 264 G HA3 -0.427 3.534 3.960 0.000 0.000 0.303 264 G C 1.010 175.959 174.900 0.083 0.000 1.270 264 G CA 0.815 45.949 45.100 0.057 0.000 0.988 264 G HN 0.388 nan 8.290 nan 0.000 0.551 265 K N 1.790 122.227 120.400 0.062 0.000 2.486 265 K HA 0.411 4.731 4.320 0.000 0.000 0.194 265 K C 1.326 177.951 176.600 0.042 0.000 1.033 265 K CA 0.952 57.266 56.287 0.044 0.000 1.004 265 K CB -0.106 32.442 32.500 0.080 0.000 0.798 265 K HN 1.757 nan 8.250 nan 0.000 0.495 266 G N 1.110 109.962 108.800 0.088 0.000 2.447 266 G HA2 -0.188 3.772 3.960 0.000 0.000 0.220 266 G HA3 -0.188 3.772 3.960 0.000 0.000 0.220 266 G C -1.625 173.331 174.900 0.094 0.000 1.261 266 G CA -0.836 44.316 45.100 0.088 0.000 1.000 266 G HN 0.071 nan 8.290 nan 0.000 0.515 267 L N 1.393 122.662 121.223 0.077 0.000 2.331 267 L HA 0.674 5.014 4.340 0.000 0.000 0.278 267 L C 1.228 178.133 176.870 0.058 0.000 1.106 267 L CA -0.422 54.457 54.840 0.064 0.000 0.824 267 L CB 0.446 42.534 42.059 0.049 0.000 1.142 267 L HN 0.879 nan 8.230 nan 0.000 0.443 268 I N 1.965 122.562 120.570 0.045 0.000 2.892 268 I HA 0.263 4.433 4.170 0.000 0.000 0.287 268 I C -0.039 176.090 176.117 0.020 0.000 1.205 268 I CA 0.102 61.424 61.300 0.038 0.000 1.409 268 I CB 0.324 38.346 38.000 0.036 0.000 1.367 268 I HN 0.750 nan 8.210 nan 0.000 0.597 269 N N 4.784 123.488 118.700 0.007 0.000 2.609 269 N HA 0.139 4.879 4.740 0.000 0.000 0.268 269 N C -0.109 175.383 175.510 -0.030 0.000 1.106 269 N CA -0.586 52.449 53.050 -0.025 0.000 0.823 269 N CB 1.794 40.251 38.487 -0.051 0.000 1.263 269 N HN 0.677 nan 8.380 nan 0.000 0.533 270 V N 3.447 123.348 119.914 -0.022 0.000 2.809 270 V HA -0.116 4.004 4.120 0.000 0.000 0.256 270 V C 2.149 178.233 176.094 -0.016 0.000 1.080 270 V CA 2.054 64.349 62.300 -0.009 0.000 1.102 270 V CB -0.264 31.559 31.823 -0.001 0.000 0.705 270 V HN 0.770 nan 8.190 nan 0.000 0.475 271 Q N -0.029 119.744 119.800 -0.045 0.000 2.020 271 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 271 Q C 2.217 178.198 176.000 -0.031 0.000 0.982 271 Q CA 2.231 58.007 55.803 -0.046 0.000 0.838 271 Q CB -0.362 28.331 28.738 -0.076 0.000 0.899 271 Q HN 0.685 nan 8.270 nan 0.000 0.423 272 A N 0.683 123.460 122.820 -0.071 0.000 1.930 272 A HA -0.053 4.267 4.320 0.000 0.000 0.217 272 A C 2.276 179.902 177.584 0.070 0.000 1.175 272 A CA 1.534 53.552 52.037 -0.031 0.000 0.627 272 A CB -0.900 18.042 19.000 -0.097 0.000 0.815 272 A HN 0.569 nan 8.150 nan 0.000 0.443 273 A N -0.281 122.552 122.820 0.021 0.000 1.972 273 A HA 0.198 4.518 4.320 0.000 0.000 0.219 273 A C 2.185 179.897 177.584 0.214 0.000 1.169 273 A CA 1.798 53.839 52.037 0.006 0.000 0.635 273 A CB -0.681 18.306 19.000 -0.021 0.000 0.810 273 A HN 1.107 nan 8.150 nan 0.000 0.446 274 A N -1.228 121.690 122.820 0.163 0.000 2.278 274 A HA 0.263 4.583 4.320 0.000 0.000 0.212 274 A C 0.884 178.577 177.584 0.182 0.000 1.213 274 A CA -0.117 52.020 52.037 0.168 0.000 0.840 274 A CB -0.093 18.924 19.000 0.029 0.000 0.866 274 A HN 0.457 nan 8.150 nan 0.000 0.489 275 Q N -0.529 119.381 119.800 0.183 0.000 2.318 275 Q HA 0.183 4.523 4.340 0.000 0.000 0.222 275 Q C 0.669 176.665 176.000 -0.007 0.000 1.003 275 Q CA -0.396 55.425 55.803 0.029 0.000 0.936 275 Q CB 0.267 29.041 28.738 0.060 0.000 1.204 275 Q HN 0.557 nan 8.270 nan 0.000 0.524 276 H N 0.116 119.153 119.070 -0.055 0.000 2.353 276 H HA -0.055 4.502 4.556 0.000 0.000 0.300 276 H C 0.079 174.982 175.328 -0.707 0.000 1.090 276 H CA 1.207 57.060 56.048 -0.325 0.000 1.327 276 H CB 0.174 29.642 29.762 -0.490 0.000 1.383 276 H HN 0.484 nan 8.280 nan 0.000 0.508 277 H N -0.391 118.612 119.070 -0.110 0.000 2.481 277 H HA 0.323 4.879 4.556 0.000 0.000 0.333 277 H C -0.429 174.806 175.328 -0.155 0.000 1.066 277 H CA -0.417 55.535 56.048 -0.161 0.000 1.209 277 H CB 0.964 30.749 29.762 0.039 0.000 1.445 277 H HN 0.279 nan 8.280 nan 0.000 0.488 278 H N 3.086 122.252 119.070 0.160 0.000 2.469 278 H HA 0.333 4.890 4.556 0.000 0.000 0.342 278 H C -0.162 175.201 175.328 0.058 0.000 1.115 278 H CA -0.815 55.248 56.048 0.025 0.000 1.204 278 H CB 1.114 30.848 29.762 -0.046 0.000 1.492 278 H HN 0.735 nan 8.280 nan 0.000 0.499 279 H N 0.194 119.317 119.070 0.088 0.000 3.014 279 H HA 0.237 4.793 4.556 0.000 0.000 0.337 279 H C -1.062 174.219 175.328 -0.078 0.000 1.320 279 H CA -0.994 55.019 56.048 -0.058 0.000 1.128 279 H CB 0.927 30.668 29.762 -0.035 0.000 1.862 279 H HN 0.611 nan 8.280 nan 0.000 0.536 280 H N 1.098 120.278 119.070 0.184 0.000 2.629 280 H HA 0.235 4.791 4.556 0.000 0.000 0.357 280 H C 0.293 175.702 175.328 0.135 0.000 1.121 280 H CA 0.163 56.298 56.048 0.145 0.000 1.406 280 H CB 0.952 30.775 29.762 0.101 0.000 1.456 280 H HN 0.535 nan 8.280 nan 0.000 0.579 281 H N 0.000 119.189 119.070 0.198 0.000 2.539 281 H HA 0.000 4.556 4.556 0.000 0.000 0.296 281 H CA 0.000 56.137 56.048 0.149 0.000 1.023 281 H CB 0.000 29.817 29.762 0.091 0.000 1.292 281 H HN 0.000 nan 8.280 nan 0.000 0.496